diff --git a/chebi_slim.obo b/chebi_slim.obo index 05994b6..605b628 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2024-01-11/chebi_slim.owl +data-version: chebi/obophenotype/releases/2024-01-21/chebi_slim.owl subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" @@ -7,7 +7,7 @@ synonymtypedef: BRAND_NAME "" synonymtypedef: INN "" synonymtypedef: IUPAC_NAME "" ontology: chebi/obophenotype/chebi_slim -property_value: owl:versionInfo "2024-01-11" xsd:string +property_value: owl:versionInfo "2024-01-21" xsd:string [Term] id: CHEBI:100147 @@ -1472,6 +1472,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "233.09500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.01702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" xsd:string +[Term] +id: CHEBI:11750 +name: 3-sn-phosphatidyl-L-serine +namespace: chebi_ontology +alt_id: CHEBI:64388 +def: "A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." [] +subset: 3_STAR +synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [ChEBI] +synonym: "1,2-diacyl-sn-glycerol 3-phospho-L-serine" RELATED [LIPID_MAPS] +synonym: "1-D-phosphatidyl-L-serine" RELATED [ChEBI] +synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI] +synonym: "3-O-sn-phosphatidyl-L-serine" RELATED [KEGG_COMPOUND] +synonym: "3-sn-phosphatidyl-L-serines" RELATED [KEGG_COMPOUND] +synonym: "L-alpha-phosphatidylserine" RELATED [ChEBI] +xref: KEGG:C02737 +xref: LIPID_MAPS_instance:LMGP03010000 {source="LIPID MAPS"} +xref: PMID:16341241 {source="Europe PMC"} +is_a: CHEBI:18303 ! phosphatidyl-L-serine +relationship: has_functional_parent CHEBI:17754 ! glycerol +relationship: is_conjugate_acid_of CHEBI:57262 ! 3-sn-phosphatidyl-L-serine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO10PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "313.156" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.01988" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" xsd:string + [Term] id: CHEBI:11814 name: 3-hydroxy-3-methylglutaryl-CoA @@ -1624,6 +1650,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "336.47050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.22016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" xsd:string +[Term] +id: CHEBI:12071 +name: 5,10-methylenetetrahydrofolate(2-) +namespace: chebi_ontology +subset: 3_STAR +synonym: "5,10-methylenetetrahydrofolate" RELATED [UniProt] +synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:28965 ! dicarboxylic acid dianion +is_a: CHEBI:67016 ! tetrahydrofolate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_base_of CHEBI:20502 ! 5,10-methylenetetrahydrofolic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H21N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYNUQALWYRSVHF-ABLWVSNPSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "455.42432" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "455.15643" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:12109 name: 5-aminolevulinate @@ -2506,6 +2551,72 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "135.207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.10480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C=CC=CC1)CC(C)N" xsd:string +[Term] +id: CHEBI:132246 +name: all-trans-3,4-didehydroretinol +namespace: chebi_ontology +def: "A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol." [] +subset: 3_STAR +synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC] +synonym: "3,4-didehydro-all-trans-retinol" RELATED [ChemIDplus] +synonym: "3,4-didehydro-retinol" RELATED [LIPID_MAPS] +synonym: "3,4-didehydroretinol" EXACT IUPAC_NAME [IUPAC] +synonym: "3-dehydoretinol" RELATED [ChemIDplus] +synonym: "all-trans-3,4-didehydroretinol" EXACT [UniProt] +synonym: "all-trans-3-Dehydroretinol" RELATED [HMDB] +synonym: "dehydroretinol" RELATED [ChemIDplus] +synonym: "vitamin A2" RELATED [ChemIDplus] +synonym: "vitamin A2" RELATED [ChEBI] +xref: AGR:IND601142190 {source="Europe PMC"} +xref: CAS:79-80-1 {source="ChemIDplus"} +xref: Chemspider:4940721 +xref: FooDB:FDB013830 +xref: HMDB:HMDB0013117 +xref: KEGG:C21797 +xref: LIPID_MAPS_instance:LMPR01090008 {source="LIPID MAPS"} +xref: MetaCyc:CPD-20073 +xref: PMID:12584011 {source="Europe PMC"} +xref: PMID:1768425 {source="Europe PMC"} +xref: PMID:1789986 {source="Europe PMC"} +xref: PMID:19043141 {source="Europe PMC"} +xref: PMID:2087172 {source="Europe PMC"} +xref: PMID:21895779 {source="Europe PMC"} +xref: PMID:22307745 {source="Europe PMC"} +xref: PMID:22959581 {source="Europe PMC"} +xref: PMID:24330939 {source="Europe PMC"} +xref: PMID:26549260 {source="SUBMITTER"} +xref: PMID:27059013 {source="SUBMITTER"} +xref: PMID:2856858 {source="Europe PMC"} +xref: PMID:28701464 {source="Europe PMC"} +xref: PMID:28776449 {source="Europe PMC"} +xref: PMID:31548472 {source="Europe PMC"} +xref: PMID:3367238 {source="Europe PMC"} +xref: PMID:3390455 {source="Europe PMC"} +xref: PMID:3654104 {source="Europe PMC"} +xref: PMID:3874747 {source="Europe PMC"} +xref: PMID:4067325 {source="Europe PMC"} +xref: PMID:7371787 {source="Europe PMC"} +xref: PMID:7720529 {source="Europe PMC"} +xref: PMID:7803489 {source="Europe PMC"} +xref: PMID:8032128 {source="Europe PMC"} +xref: PMID:8352734 {source="Europe PMC"} +xref: PMID:8592069 {source="Europe PMC"} +xref: PMID:9080660 {source="Europe PMC"} +xref: Reaxys:1881707 {source="Reaxys"} +is_a: CHEBI:12777 ! vitamin A +is_a: CHEBI:26537 ! retinoid +relationship: has_functional_parent CHEBI:17336 ! all-trans-retinol +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76967 ! human xenobiotic metabolite +relationship: has_role CHEBI:83399 ! marine xenobiotic metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XWCYDHJOKKGVHC-OVSJKPMPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "284.436" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C)(C)C(\\C=C\\C(=C\\C=C\\C(=C\\CO)\\C)\\C)=C(C)C=CC1" xsd:string + [Term] id: CHEBI:132294 name: phenylephrine(1+) @@ -2720,6 +2831,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "250.377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "250.19328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string +[Term] +id: CHEBI:132502 +name: fatty acid 18:3 +namespace: chebi_ontology +def: "Any trienoic fatty acid containing 18 carbons." [] +subset: 3_STAR +synonym: "FA 18:3" RELATED [ChEBI] +synonym: "free fatty acid 18:3" RELATED [ChEBI] +is_a: CHEBI:73155 ! trienoic fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string + +[Term] +id: CHEBI:132503 +name: fatty acid 18:4 +namespace: chebi_ontology +def: "Any polyunsaturated fatty acid containing 18 carbons and 4 double bonds." [] +subset: 3_STAR +synonym: "FA 18:4" RELATED [ChEBI] +synonym: "free fatty acid 18:4" RELATED [ChEBI] +is_a: CHEBI:26208 ! polyunsaturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "276.41370" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.20893" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string + [Term] id: CHEBI:132529 name: N(4)-(oligosaccharide-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl)-L-asparagine residue @@ -2783,6 +2924,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "302.458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string +[Term] +id: CHEBI:132543 +name: fatty acid 22:5 +namespace: chebi_ontology +def: "Any polyunsaturated fatty acid containing 22 carbons and 5 double bonds." [] +subset: 3_STAR +synonym: "FA 22:5" RELATED [ChEBI] +synonym: "free fatty acid 22:5" RELATED [ChEBI] +is_a: CHEBI:26208 ! polyunsaturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H34O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "330.50420" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.25588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string + [Term] id: CHEBI:132544 name: fatty acid 22:6 @@ -2800,6 +2956,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "328.496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "328.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string +[Term] +id: CHEBI:132601 +name: phosphatidylethanolamine 42:7 zwitterion +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the two acyl groups contain 42 carbons in total with 7 double bonds." [] +subset: 3_STAR +synonym: "PE 42:7" RELATED [ChEBI] +synonym: "PE(42:7)" RELATED [ChEBI] +synonym: "phosphatidylethanolamine(42:7)" RELATED [ChEBI] +is_a: CHEBI:64612 ! 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "818.115" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "817.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*" xsd:string + [Term] id: CHEBI:132672 name: phosphatidylethanolamine P-36:3 @@ -3899,6 +4071,18 @@ synonym: "dimethylarginine(1+)" RELATED [ChEBI] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:86468 ! dimethylarginine +[Term] +id: CHEBI:133790 +name: linolenate +namespace: chebi_ontology +def: "A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid." [] +subset: 3_STAR +synonym: "linolenates" RELATED [ChEBI] +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:59203 ! straight-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:25048 ! linolenic acid + [Term] id: CHEBI:133819 name: 13-HODE(1-) @@ -4020,6 +4204,53 @@ def: "A coenzyme that may be NADH or NADPH." [] subset: 3_STAR is_a: CHEBI:25524 ! NAD(P) +[Term] +id: CHEBI:133930 +name: 5alpha-androst-1-ene-3,17-dione +namespace: chebi_ontology +def: "A 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17." [] +subset: 3_STAR +synonym: "1-Androstenedione" RELATED [ChemIDplus] +synonym: "5alpha-androst-1-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "5alpha-androst-1-ene-3,17-dione" EXACT [ChEBI] +synonym: "5alpha-androst-1-ene-3,17-dione" EXACT [UniProt] +synonym: "Delta(1)-androstene-3,17-dione" RELATED [ChEBI] +synonym: "delta1-5alpha-Androstene-3,17-dione" RELATED [ChemIDplus] +xref: CAS:571-40-4 {source="ChemIDplus"} +xref: PMID:17123559 {source="Europe PMC"} +xref: PMID:21310167 {source="Europe PMC"} +xref: PMID:22350385 {source="Europe PMC"} +xref: PMID:23090723 {source="Europe PMC"} +xref: PMID:25797375 {source="Europe PMC"} +xref: PMID:8655514 {source="SUBMITTER"} +xref: Reaxys:3085323 {source="Reaxys"} +is_a: CHEBI:19168 ! 17-oxo steroid +is_a: CHEBI:20156 ! 3-oxo-Delta(1) steroid +is_a: CHEBI:50402 ! androstanoid +relationship: has_role CHEBI:84087 ! human urinary metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WJIQCDPCDVWDDE-WZNAKSSCSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "286.409" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.19328" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]" xsd:string + +[Term] +id: CHEBI:133970 +name: N-retinylidene-N-retinylphosphatidylethanolamine betaine +namespace: chebi_ontology +def: "An iminium betaine obtained by deprotonation of the phosphate group of any N-retinylidene-N-retinylphosphatidylethanolamine." [] +subset: 3_STAR +synonym: "N-retinylidene-N-retinylphosphatidylethanolamine" RELATED [UniProt] +is_a: CHEBI:35285 ! iminium betaine +relationship: is_conjugate_base_of CHEBI:52592 ! N-retinylidene-N-retinylphosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H62NO8PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "799.973" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "799.42130" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)C=C(C=C[N+]1CCOP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\\C" xsd:string + [Term] id: CHEBI:133972 name: primary nitroalkane @@ -4385,6 +4616,67 @@ subset: 1_STAR is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:16040 ! cytosine +[Term] +id: CHEBI:134237 +name: phosphatidic acid 36:2 +namespace: chebi_ontology +def: "A phosphatidic acid in which the two acyl groups contain a total of 36 carbons and 2 double bonds." [] +subset: 3_STAR +synonym: "PA(36:2)" RELATED [ChEBI] +is_a: CHEBI:16337 ! phosphatidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H73O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.078" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "700.50431" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O" xsd:string + +[Term] +id: CHEBI:134239 +name: phosphatidylethanolamine 38:5 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 38 carbons and 5 double bonds." [] +subset: 3_STAR +synonym: "PE(38:5)" RELATED [ChEBI] +xref: AGR:IND601133963 {source="Europe PMC"} +is_a: CHEBI:16038 ! phosphatidylethanolamine +relationship: has_role CHEBI:75768 ! mammalian metabolite +relationship: has_role CHEBI:76206 ! xenobiotic metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "766.039" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "765.53086" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](COC(=O)*)(OC(=O)*)([H])COP(OCCN)(=O)O" xsd:string + +[Term] +id: CHEBI:134241 +name: phosphatidylethanolamine 40:6 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 6 double bonds." [] +subset: 3_STAR +synonym: "PE(40:6)" RELATED [ChEBI] +xref: AGR:IND601133963 {source="Europe PMC"} +xref: PMID:26363509 {source="Europe PMC"} +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H78NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "791.54651" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)[C@H](COC(=O)*)COP(=O)(OCCN)O" xsd:string + +[Term] +id: CHEBI:134243 +name: phosphatidylethanolamine 40:5 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 5 double bonds." [] +subset: 3_STAR +synonym: "PE(40:5)" RELATED [ChEBI] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "793.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)[C@H](COC(=O)*)COP(=O)(OCCN)O" xsd:string + [Term] id: CHEBI:134249 name: alkanesulfonate oxoanion @@ -4597,6 +4889,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "53.040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=C(*)*)*)(O)(*)*" xsd:string +[Term] +id: CHEBI:134428 +name: phosphatidylethanolamine 38:6 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 38 carbons and 6 double bonds." [] +subset: 3_STAR +synonym: "PE 38:6" RELATED [ChEBI] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H74NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "763.51520" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + +[Term] +id: CHEBI:134429 +name: phosphatidylethanolamine 40:7 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 7 double bonds." [] +subset: 3_STAR +synonym: "PE 40:7" RELATED [ChEBI] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "789.53086" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + [Term] id: CHEBI:134438 name: titanium oxides @@ -4615,6 +4935,48 @@ subset: 3_STAR is_a: CHEBI:134438 ! titanium oxides is_a: CHEBI:52855 ! inorganic nanoparticle +[Term] +id: CHEBI:134448 +name: phosphatidylglycerol 38:4 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain a total of 38 carbons and 4 double bonds." [] +subset: 3_STAR +synonym: "PG 38:4" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H79O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "798.54109" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:134451 +name: phosphatidylethanolamine 36:1 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the two acyl groups contain a total of 36 carbons and 1 double bond." [] +subset: 3_STAR +synonym: "PE 36:1" RELATED [ChEBI] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "746.050" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "745.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + +[Term] +id: CHEBI:134490 +name: phosphatidylglycerol 36:1 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain 36 carbon atoms and 1 double bond." [] +subset: 3_STAR +synonym: "PG 36:1" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H81O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.55674" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + [Term] id: CHEBI:134504 name: tenofovir(1-) @@ -4945,6 +5307,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "273.434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.22184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CC[C@@]4(C2(CCC(C4)=O)C)[H]" xsd:string +[Term] +id: CHEBI:13611 +name: 4-hydroxy carboxylic acid +namespace: chebi_ontology +def: "Any hydroxy carboxylic acid which contains a hydroxy substituent gamma to a carboxy group." [] +subset: 3_STAR +synonym: "4-hydroxy carboxylic acids" RELATED [ChEBI] +synonym: "4-hydroxyacids" RELATED [ChEBI] +synonym: "4-hydroxycarboxylic acid" RELATED [ChEBI] +synonym: "4-hydroxycarboxylic acids" RELATED [ChEBI] +synonym: "a 4-hydroxyacid" RELATED [ChEBI] +synonym: "gamma-hydroxy carboxylic acid" RELATED [ChEBI] +synonym: "gamma-hydroxyacid" RELATED [ChEBI] +synonym: "gamma-hydroxyacids" RELATED [ChEBI] +synonym: "gamma-hydroxycarboxylic acid" RELATED [ChEBI] +synonym: "gamma-hydroxycarboxylic acids" RELATED [ChEBI] +is_a: CHEBI:24669 ! hydroxy carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O3R3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "101.081" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.02387" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(C(C(C(O)=O)*)*)O" xsd:string + [Term] id: CHEBI:136184 name: jasmonic acid anion @@ -4999,6 +5384,72 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "756.089" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "751.55159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(OC[C@H](COP(OCCN)(=O)O)OC(*)=O)=C*" xsd:string +[Term] +id: CHEBI:136220 +name: phosphatidylglycerol 32:1 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain a total of 32 carbon atoms and 1 double bond." [] +subset: 3_STAR +synonym: "PG 32:1" RELATED [ChEBI] +synonym: "PG(32:1)" RELATED [ChEBI] +synonym: "phosphatidylglycerol(32:1)" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H73O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "720.955" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "720.49414" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:136225 +name: phosphatidylglycerol 34:1 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain a total of 34 carbon atoms and 1 double bond." [] +subset: 3_STAR +synonym: "PG 34:1" RELATED [ChEBI] +synonym: "PG(34:1)" RELATED [ChEBI] +synonym: "phosphatidylglycerol(34:1)" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H77O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "749.009" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "748.52544" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:136229 +name: phosphatidylglycerol 36:2 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "PG 36:2" RELATED [ChEBI] +synonym: "PG(36:2)" RELATED [ChEBI] +synonym: "phosphatidylglycerol(36:2)" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H79O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "775.046" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "774.54109" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:136234 +name: phosphatidylserine 34:1 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 34 carbon atoms and 1 double bond." [] +subset: 3_STAR +synonym: "phosphatidyl-L-serine 34:1" RELATED [ChEBI] +synonym: "phosphatidyl-L-serine(34:1)" RELATED [ChEBI] +synonym: "phosphatidylserine(34:1)" RELATED [ChEBI] +synonym: "PS 34:1" RELATED [ChEBI] +synonym: "PS(34:1)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H76NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "762.007" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "761.52068" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + [Term] id: CHEBI:136235 name: phosphatidylinositol 36:4 @@ -5016,6 +5467,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "859.076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "858.52583" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string +[Term] +id: CHEBI:136236 +name: phosphatidylinositol 36:2 +namespace: chebi_ontology +def: "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylinositol 36:2" EXACT [ChEBI] +synonym: "phosphatidylinositol(36:2)" RELATED [ChEBI] +synonym: "PI 36:2" RELATED [ChEBI] +synonym: "PI(36:2)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H83O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "863.108" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "862.55713" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + [Term] id: CHEBI:136239 name: phosphatidylinositol 38:4 @@ -5050,6 +5518,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "837.071" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "836.54148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string +[Term] +id: CHEBI:136243 +name: phosphatidylinositol 34:2 +namespace: chebi_ontology +def: "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylinositol 34:2" EXACT [ChEBI] +synonym: "phosphatidylinositol(34:2)" RELATED [ChEBI] +synonym: "PI 34:2" RELATED [ChEBI] +synonym: "PI(34:2)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H79O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "835.055" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "834.52583" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + [Term] id: CHEBI:136245 name: phosphatidylinositol 36:1 @@ -5067,6 +5552,199 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "865.124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "864.57278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string +[Term] +id: CHEBI:136247 +name: phosphatidylserine 36:4 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 4 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(36:4)" RELATED [ChEBI] +synonym: "PS 36:4" RELATED [ChEBI] +synonym: "PS(36:4)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H74NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "784.013" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "783.50503" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136248 +name: phosphatidylserine 34:2 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(34:2)" RELATED [ChEBI] +synonym: "PS 34:2" RELATED [ChEBI] +synonym: "PS(34:2)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H74NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "759.992" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "759.50503" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136252 +name: phosphatidylserine 38:6 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 6 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(38:6)" RELATED [ChEBI] +synonym: "PS 38:6" RELATED [ChEBI] +synonym: "PS(38:6)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H74NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "808.035" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "807.50503" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136256 +name: phosphatidylserine 36:1 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 1 double bond." [] +subset: 3_STAR +synonym: "phosphatidylserine(36:1)" RELATED [ChEBI] +synonym: "PS 36:1" RELATED [ChEBI] +synonym: "PS(36:1)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H80NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "790.061" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "789.55198" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136257 +name: phosphatidylserine 36:2 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(36:2)" RELATED [ChEBI] +synonym: "PS 36:2" RELATED [ChEBI] +synonym: "PS(36:2)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H78NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "788.045" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "787.53633" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136258 +name: phosphatidylserine 38:3 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 3 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(38:3)" RELATED [ChEBI] +synonym: "PS 38:3" RELATED [ChEBI] +synonym: "PS(38:3)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H80NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "814.082" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "813.55198" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136259 +name: phosphatidylserine 38:4 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 4 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(38:4)" RELATED [ChEBI] +synonym: "PS 38:4" RELATED [ChEBI] +synonym: "PS(38:4)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H78NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "812.066" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "811.53633" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136260 +name: phosphatidylserine 38:5 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 5 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(38:5)" RELATED [ChEBI] +synonym: "PS 38:5" RELATED [ChEBI] +synonym: "PS(38:5)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H76NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "810.050" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "809.52068" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136263 +name: phosphatidylserine 40:6 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 6 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(40:6)" RELATED [ChEBI] +synonym: "PS 40:6" RELATED [ChEBI] +synonym: "PS(40:6)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H78NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "836.088" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "835.53633" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136265 +name: phosphatidylserine 40:7 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 7 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(40:7)" RELATED [ChEBI] +synonym: "PS 40:7" RELATED [ChEBI] +synonym: "PS(40:7)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H76NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "834.072" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "833.52068" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136268 +name: phosphatidylserine 40:5 +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 5 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(40:5)" RELATED [ChEBI] +synonym: "PS 40:5" RELATED [ChEBI] +synonym: "PS(40:5)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H80NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "838.104" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "837.55198" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136288 +name: sphingomyelin 43:2 +namespace: chebi_ontology +def: "A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 43 with 2 double bonds." [] +subset: 3_STAR +synonym: "SM 43:2" RELATED [ChEBI] +synonym: "SM(43:2)" RELATED [ChEBI] +synonym: "sphingomyelin 43:2" EXACT [ChEBI] +synonym: "sphingomyelin(43:2)" RELATED [ChEBI] +is_a: CHEBI:64583 ! sphingomyelin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H95N2O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "827.253" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "826.69278" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]" xsd:string + [Term] id: CHEBI:13643 name: glycol @@ -5077,6 +5755,54 @@ synonym: "glycols" EXACT IUPAC_NAME [IUPAC] synonym: "Glykol" RELATED [ChEBI] is_a: CHEBI:23824 ! diol +[Term] +id: CHEBI:136469 +name: phosphatidylethanolamine 33:1 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the two acyl groups contain a total of 33 carbons and 1 double bond." [] +subset: 3_STAR +synonym: "PE 33:1" RELATED [ChEBI] +synonym: "PE(33:1)" RELATED [ChEBI] +synonym: "phosphatidylethanolamine(33:1)" RELATED [ChEBI] +is_a: CHEBI:64674 ! 1,2-diacyl-sn-glycero-3-phosphoethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.03005" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OCCN)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:136479 +name: phosphatidylglycerol 34:2 +namespace: chebi_ontology +def: "A phosphatidylglycerol in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds." [] +subset: 3_STAR +synonym: "PG 34:2" RELATED [ChEBI] +synonym: "PG(34:2)" RELATED [ChEBI] +synonym: "phosphatidylglycerol(34:2)" RELATED [ChEBI] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H75O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "746.993" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "746.50979" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:136489 +name: phosphatidylinositol 36:3 +namespace: chebi_ontology +def: "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 3 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylinositol(36:3)" RELATED [ChEBI] +synonym: "PI 36:3" RELATED [ChEBI] +synonym: "PI(36:3)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C45H81O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "861.092" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "860.54148" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + [Term] id: CHEBI:136505 name: homocysteine derivative @@ -5087,6 +5813,31 @@ synonym: "homocysteine derivatives" RELATED [ChEBI] is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:17230 ! homocysteine +[Term] +id: CHEBI:136596 +name: 4-hydroxy monocarboxylic acid anion +namespace: chebi_ontology +def: "A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-hydroxycarboxylic acid." [] +subset: 3_STAR +synonym: "4-hydroxy monocarboxylic acid anions" RELATED [ChEBI] +synonym: "4-hydroxyacid anions" RELATED [ChEBI] +synonym: "4-hydroxycarboxylate" RELATED [ChEBI] +synonym: "4-hydroxycarboxylates" RELATED [ChEBI] +synonym: "4-hydroxycarboxylic acid anions" RELATED [ChEBI] +synonym: "4-hydroxymonocarboxylate" RELATED [ChEBI] +synonym: "4-hydroxymonocarboxylates" RELATED [ChEBI] +synonym: "4-hydroxymonocarboxylic acid anion" RELATED [ChEBI] +synonym: "4-hydroxymonocarboxylic acid anions" RELATED [ChEBI] +synonym: "a 4-hydroxyacid" RELATED [UniProt] +synonym: "a 4-hydroxyacid anion" RELATED [ChEBI] +xref: MetaCyc:CPD-8575 +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O3R3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "100.073" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.01604" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(C(C(C(=O)[O-])*)*)O" xsd:string + [Term] id: CHEBI:136622 name: aci-nitro compound @@ -5343,6 +6094,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "651.015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "650.52741" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@](COC(CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O)([H])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8" xsd:string +[Term] +id: CHEBI:137155 +name: phosphatidylserine 36:3 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PS(36:3)" RELATED [ChEBI] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H76NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "313.156" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "785.52068" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*" xsd:string + +[Term] +id: CHEBI:137164 +name: phosphatidic acid 36:3 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PA(36:3)" RELATED [ChEBI] +is_a: CHEBI:16337 ! phosphatidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H71O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.078" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "698.48866" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O" xsd:string + [Term] id: CHEBI:13719 name: acetylsalicylate @@ -6245,6 +7022,67 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "94.971" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.95342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(O*)(O*)([O-])=O" xsd:string +[Term] +id: CHEBI:138566 +name: phosphatidylinositol 38:5 +namespace: chebi_ontology +subset: 2_STAR +synonym: "phosphatidylinositol(38:5)" RELATED [ChEBI] +synonym: "PI 38:5" RELATED [ChEBI] +synonym: "PI(38:5)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H81O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "388.219" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "884.54148" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + +[Term] +id: CHEBI:138567 +name: phosphatidylinositol 38:6 +namespace: chebi_ontology +subset: 2_STAR +synonym: "phosphatidylinositol(38:6)" RELATED [ChEBI] +synonym: "PI 38:6" RELATED [ChEBI] +synonym: "PI(38:6)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H79O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "388.219" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "882.52583" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + +[Term] +id: CHEBI:138568 +name: phosphatidylinositol 40:6 +namespace: chebi_ontology +subset: 2_STAR +synonym: "phosphatidylinositol(40:6)" RELATED [ChEBI] +synonym: "PI 40:6" RELATED [ChEBI] +synonym: "PI(40:6)" RELATED [ChEBI] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C49H83O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "388.219" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "910.55713" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + +[Term] +id: CHEBI:138574 +name: N-(docosanoyl)-hexadecasphing-4-enine-1-phosphocholine +namespace: chebi_ontology +subset: 2_STAR +synonym: "SM(d16:1/22:0)" RELATED [LIPID_MAPS] +xref: LIPID_MAPS_instance:LMSP03010061 {source="LIPID MAPS"} +is_a: CHEBI:72523 ! sphingomyelin 38:1 +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H87N2O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNBRFUCJENKXCT-SVLGDMRNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "759.136" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "758.63018" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O" xsd:string + [Term] id: CHEBI:138625 name: (+)-jasmonic acid anion @@ -6351,6 +7189,19 @@ synonym: "autophagocytosis inducers" RELATED [ChEBI] synonym: "autophagy inducers" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role +[Term] +id: CHEBI:138905 +name: phosphatidic acid 36:4 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PA(36:4)" RELATED [ChEBI] +is_a: CHEBI:16337 ! phosphatidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H69O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.078" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "696.47301" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O" xsd:string + [Term] id: CHEBI:139048 name: dihydroceramide @@ -6438,6 +7289,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "96.112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.97822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1(C(N(C(=C1*)*)*)=S)*" xsd:string +[Term] +id: CHEBI:139357 +name: (13)C-modified compound +namespace: chebi_ontology +def: "An isotopically modified compound in which the abundance of a (13)C isotope at one or more positions has been increased above that of the naturally occurring level." [] +subset: 3_STAR +synonym: "(13)C-enriched compound" RELATED [ChEBI] +synonym: "(13)C-enriched compounds" RELATED [ChEBI] +synonym: "(13)C-labeled compound" RELATED [ChEBI] +synonym: "(13)C-labeled compounds" RELATED [ChEBI] +synonym: "(13)C-labelled compound" RELATED [ChEBI] +synonym: "(13)C-labelled compounds" RELATED [ChEBI] +synonym: "(13)C-modified compounds" RELATED [ChEBI] +is_a: CHEBI:139358 ! isotopically modified compound + [Term] id: CHEBI:139358 name: isotopically modified compound @@ -6792,6 +7658,36 @@ is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:131871 ! hydroxy polyunsaturated fatty acid anion +[Term] +id: CHEBI:140353 +name: phosphatidic acid 40:6 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PA 40:6" RELATED [ChEBI] +synonym: "PA(40:6)" RELATED [ChEBI] +synonym: "phosphatidic acid(40:6)" RELATED [ChEBI] +is_a: CHEBI:16337 ! phosphatidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H73O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.078" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "748.50431" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O" xsd:string + +[Term] +id: CHEBI:140354 +name: phosphatidic acid 38:4 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PA 38:4" RELATED [ChEBI] +synonym: "PA(38:4)" RELATED [ChEBI] +synonym: "phosphatidic acid(38:4)" RELATED [ChEBI] +is_a: CHEBI:16337 ! phosphatidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H73O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.078" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "724.50431" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O" xsd:string + [Term] id: CHEBI:140358 name: monosaccharide 1-phosphate(2-) @@ -7098,6 +7994,36 @@ xref: Wikipedia:QoI is_a: CHEBI:24127 ! fungicide is_a: CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor +[Term] +id: CHEBI:141297 +name: phosphatidylglycerol 32:0 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 32:0" RELATED [SUBMITTER] +synonym: "PG(32:0)" RELATED [SUBMITTER] +synonym: "phosphatidylglycerol(32:0)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H75O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "722.50979" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:141299 +name: phosphatidylglycerol 34:0 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 34:0" RELATED [SUBMITTER] +synonym: "PG(34:0)" RELATED [SUBMITTER] +synonym: "phosphatidylglycerol(34:0)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H79O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "750.54109" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + [Term] id: CHEBI:141347 name: pinoxaden acid @@ -7336,6 +8262,52 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "744.034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "743.54651" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string +[Term] +id: CHEBI:141589 +name: phosphatidylethanolamine 36:3 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 3 double bonds." [] +subset: 3_STAR +synonym: "PE 36:3" RELATED [SUBMITTER] +synonym: "PE(36:3)" RELATED [SUBMITTER] +synonym: "PE-36:3" RELATED [MetaCyc] +xref: MetaCyc:Phosphatidylethanolamines-36-3 +xref: PMID:27881988 {source="Europe PMC"} +xref: PMID:28754302 {source="Europe PMC"} +xref: PMID:28807032 {source="Europe PMC"} +is_a: CHEBI:16038 ! phosphatidylethanolamine +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "742.018" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "741.53086" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + +[Term] +id: CHEBI:141590 +name: phosphatidylethanolamine 38:3 +namespace: chebi_ontology +def: "A phosphatidylethanolamine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 3 double bonds." [] +subset: 3_STAR +synonym: "PE 38:3" RELATED [MetaCyc] +synonym: "PE(38:3)" RELATED [SUBMITTER] +synonym: "PE-38:3" RELATED [MetaCyc] +xref: MetaCyc:Phosphatidylethanolamines-38-3 +xref: PMID:22546713 {source="Europe PMC"} +xref: PMID:27907021 {source="Europe PMC"} +xref: PMID:27976698 {source="Europe PMC"} +is_a: CHEBI:16038 ! phosphatidylethanolamine +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: has_role CHEBI:86264 ! rat metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "770.071" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "769.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + [Term] id: CHEBI:141591 name: PE(18:1_18:1) @@ -7464,6 +8436,19 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "235.220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "235.08312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=*)NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)C3)*" xsd:string +[Term] +id: CHEBI:142379 +name: Cer(d37:1) +namespace: chebi_ontology +subset: 2_STAR +synonym: "Cer d37:1" RELATED [SUBMITTER] +is_a: CHEBI:83273 ! N-acylsphingoid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H73NO3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "100.096" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "579.55905" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]([C@H](C*)NC(=O)*)(O)*" xsd:string + [Term] id: CHEBI:142468 name: 1,2-dichloropropane @@ -7546,6 +8531,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "42.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=N[O-])*" xsd:string +[Term] +id: CHEBI:142514 +name: ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group +namespace: chebi_ontology +def: "An organic group forming part of, and a proposed epitope within, ganglioside GM1. The ->8) linkage to Neu5Ac may represent an additional alpha2->8-linked sialic acid residue, while the -(1->4)-yl may represent -(1->4)-glucosyl." [] +subset: 3_STAR +synonym: "->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-glycosyl" EXACT IUPAC_NAME [IUPAC] +synonym: "->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-yl" RELATED [ChEBI] +synonym: "Galbeta1-3GalNAcbeta1-4(R'-NeuAcalpha2-3)Galbeta1-4-R\"" RELATED [ChEBI] +synonym: "R'-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-R\"" RELATED [ChEBI] +xref: PMID:7691279 {source="Europe PMC"} +is_a: CHEBI:33247 ! organic group +relationship: has_role CHEBI:53000 ! epitope +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H50N2O22" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "802.730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "802.28552" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O[C@@]4(C[C@@H]([C@H]([C@](O4)([H])[C@H](O)[C@@H](CO)*)NC(C)=O)O)C(=O)O)O" xsd:string + [Term] id: CHEBI:142517 name: tschimganine @@ -7729,6 +8733,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "103.120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C)C[NH3+])([O-])=O" xsd:string +[Term] +id: CHEBI:142593 +name: 4-hydroxynonenal +namespace: chebi_ontology +def: "A monounsaturated fatty aldehyde that is nonanal that has undergone dehydrogenation to introduce a double bond at any position in the aliphatic chain and in which a hydrogen at position 4 has been replaced by a hydroxy group." [] +subset: 3_STAR +synonym: "a 4-hydroxynonenal" RELATED [UniProt] +xref: PMID:15865448 {source="SUBMITTER"} +is_a: CHEBI:50413 ! hydroxyaldehyde +is_a: CHEBI:61870 ! monounsaturated fatty aldehyde +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "156.222" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.11503" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C([H])=O" xsd:string + [Term] id: CHEBI:142622 name: primary fatty alcohol @@ -7880,6 +8900,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "40.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=C(*)*)*" xsd:string +[Term] +id: CHEBI:142940 +name: dihexadecanoylglycerol +namespace: chebi_ontology +def: "A diglyceride that is glycerol in which any two of the hydroxy groups have undergone formal esterification by condensation with hexadecanoic (palmitic) acid. Formula C35H68O5. For the structure shown, either R1 = H and R2 = hexadecanoyl or R1 = hexadecanoyl and R2 = H." [] +subset: 3_STAR +synonym: "DG 16:0_16:0" RELATED [LIPID_MAPS] +synonym: "dihexadecanoylglycerol" EXACT [UniProt] +synonym: "dipalmitoylglycerol" RELATED [ChEBI] +synonym: "glycerol dihexadecanoate" RELATED [ChEBI] +synonym: "glycerol dipalmitate" RELATED [ChEBI] +is_a: CHEBI:85688 ! diacylglycerol 32:0 +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C35H68O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "568.911" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.50668" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(CO*)COC(=O)CCCCCCCCCCCCCCC)*" xsd:string + [Term] id: CHEBI:142967 name: D-histidine zwitterion @@ -8542,6 +9581,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "341.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.02691" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C" xsd:string +[Term] +id: CHEBI:145437 +name: uncoupling protein inhibitor +namespace: chebi_ontology +def: "Any inhibitor that acts on uncoupling protein." [] +subset: 3_STAR +synonym: "mitochondrial uncoupling protein inhibitor" RELATED [ChEBI] +synonym: "mitochondrial uncoupling protein inhibitors" RELATED [ChEBI] +synonym: "UCP inhibitor" RELATED [ChEBI] +synonym: "UCP inhibitors" RELATED [ChEBI] +synonym: "uncoupling protein inhibitors" RELATED [ChEBI] +xref: Patent:US2009258064 +xref: Patent:US7510710 +xref: PMID:22420157 {source="Europe PMC"} +xref: PMID:23008094 {source="Europe PMC"} +xref: PMID:23609063 {source="Europe PMC"} +xref: PMID:24904988 {source="Europe PMC"} +xref: PMID:28089824 {source="Europe PMC"} +xref: PMID:29858912 {source="Europe PMC"} +is_a: CHEBI:35222 ! inhibitor + [Term] id: CHEBI:145544 name: S-nitrosoglutathione(1-) @@ -8831,6 +9891,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "271.404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.19361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC2(C13C4=C(CC2N(CC3)C)C=CC(=C4)OC)[H]" xsd:string +[Term] +id: CHEBI:146248 +name: lysophosphatidylserine O-18:0 +namespace: chebi_ontology +subset: 2_STAR +synonym: "LPS O-18:0" RELATED [SUBMITTER] +synonym: "LPS(O-18:0)" RELATED [SUBMITTER] +synonym: "lysophosphatidylserine(O-18:0)" RELATED [SUBMITTER] +synonym: "LysoPS O-18:0" RELATED [SUBMITTER] +synonym: "LysoPS(O-18:0)" RELATED [SUBMITTER] +synonym: "PS O-18:0/0:0" RELATED [SUBMITTER] +synonym: "PS(O-18:0/0:0)" RELATED [SUBMITTER] +is_a: CHEBI:146252 ! 1-alkyl-sn-glycero-3-phospho-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H50NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "511.630" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "511.32740" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(O)(=O)(OC[C@@H](C(=O)O)N)OC[C@@H](CO*)O*" xsd:string + +[Term] +id: CHEBI:146252 +name: 1-alkyl-sn-glycero-3-phospho-L-serine +namespace: chebi_ontology +subset: 2_STAR +synonym: "Monoalkylglycerophosphoserine" RELATED [SUBMITTER] +synonym: "Monoalkylglycerophosphoserines" RELATED [SUBMITTER] +is_a: CHEBI:35766 ! glycerophosphoserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO8PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.03788" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O)([H])COP(OC[C@@H](C(O)=O)N)(=O)O" xsd:string + [Term] id: CHEBI:146260 name: spectinomycin(1+) @@ -9349,6 +10442,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "299.42718" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.20165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O" xsd:string +[Term] +id: CHEBI:15040 +name: retinyl palmitate +namespace: chebi_ontology +def: "A palmitate ester of retinol with undefined geometry about the C=C bonds." [] +subset: 3_STAR +synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:25835 ! hexadecanoate ester +relationship: has_functional_parent CHEBI:50211 ! retinol +relationship: has_role CHEBI:22586 ! antioxidant +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H60O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "524.862" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "524.45933" xsd:string + [Term] id: CHEBI:15075 name: selenate @@ -11440,6 +12548,49 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "100.096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.03985" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]([C@H](C*)NC(=O)*)(O)*" xsd:string +[Term] +id: CHEBI:155817 +name: HexCer(d34:1) +namespace: chebi_ontology +subset: 2_STAR +synonym: "HexCer d34:1" RELATED [SUBMITTER] +is_a: CHEBI:23079 ! cerebroside +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H77NO8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "279.244" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.09542" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(OC(OC[C@@H]([C@@H](*)O)NC(=O)*)C(C1O)O)CO)O" xsd:string + +[Term] +id: CHEBI:155834 +name: phosphatidylethanolamine 34:1 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PE 34:1" RELATED [SUBMITTER] +synonym: "PE(34:1)" RELATED [SUBMITTER] +synonym: "phosphatidylethanolamine(34:1)" RELATED [SUBMITTER] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.03005" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + +[Term] +id: CHEBI:155835 +name: phosphatidylethanolamine 34:2 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PE 34:2" RELATED [SUBMITTER] +synonym: "PE(34:2)" RELATED [SUBMITTER] +synonym: "phosphatidylethanolamine(34:2)" RELATED [SUBMITTER] +is_a: CHEBI:16038 ! phosphatidylethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H74NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.03005" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string + [Term] id: CHEBI:155837 name: tripeptide zwitterion @@ -11492,6 +12643,47 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "132.07156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.00697" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CC([O-])=O)C([O-])=O" xsd:string +[Term] +id: CHEBI:15598 +name: 2-methylcitrate(3-) +namespace: chebi_ontology +alt_id: CHEBI:11592 +alt_id: CHEBI:11618 +alt_id: CHEBI:19630 +alt_id: CHEBI:19695 +def: "A tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid." [] +subset: 3_STAR +synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG_COMPOUND] +synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "2-Methylcitrate" RELATED [KEGG_COMPOUND] +synonym: "2-methylcitrate" RELATED [UniProt] +xref: KEGG:C02225 +is_a: CHEBI:27092 ! tricarboxylic acid trianion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:30835 ! 2-methylcitric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNOXCRMFGMSKIJ-UHFFFAOYSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "203.12628" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "203.02082" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" xsd:string + +[Term] +id: CHEBI:156029 +name: phosphatidylglycerol 38:6 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 38:6" RELATED [SUBMITTER] +synonym: "PG(38:6)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H75O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + [Term] id: CHEBI:15603 name: L-leucine @@ -11563,6 +12755,132 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C[C@H](N)C(O)=O" xsd:string +[Term] +id: CHEBI:156030 +name: phosphatidylglycerol 40:5 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 40:5" RELATED [SUBMITTER] +synonym: "PG(40:5)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H81O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156031 +name: phosphatidylglycerol 40:6 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 40:6" RELATED [SUBMITTER] +synonym: "PG(40:6)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H79O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156032 +name: phosphatidylglycerol 36:3 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 36:3" RELATED [SUBMITTER] +synonym: "PG(36:3)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H77O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "773.042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "772.52544" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" xsd:string + +[Term] +id: CHEBI:156034 +name: phosphatidylglycerol 38:3 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 38:3" RELATED [SUBMITTER] +synonym: "PG(38:3)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H81O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156035 +name: phosphatidylglycerol 38:5 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 38:5" RELATED [SUBMITTER] +synonym: "PG(38:5)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H77O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156036 +name: phosphatidylglycerol 40:7 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 40:7" RELATED [SUBMITTER] +synonym: "PG(40:7)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H77O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156039 +name: phosphatidylglycerol 44:12 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PG 44:12" RELATED [SUBMITTER] +synonym: "PG(44:12)" RELATED [SUBMITTER] +is_a: CHEBI:17517 ! phosphatidylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H75O10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*" xsd:string + +[Term] +id: CHEBI:156040 +name: phosphatidylinositol 40:5 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PI 40:5" RELATED [SUBMITTER] +synonym: "PI(40:5)" RELATED [SUBMITTER] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C49H85O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "418.288" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "418.08763" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + +[Term] +id: CHEBI:156044 +name: phosphatidylinositol 40:7 +namespace: chebi_ontology +subset: 2_STAR +synonym: "PI 40:7" RELATED [SUBMITTER] +synonym: "PI(40:7)" RELATED [SUBMITTER] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C49H81O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "418.288" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "418.08763" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + [Term] id: CHEBI:156062 name: chlorinated naphthalene @@ -11760,6 +13078,68 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "473.43960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "473.16590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" xsd:string +[Term] +id: CHEBI:15641 +name: 5-methyltetrahydrofolic acid +namespace: chebi_ontology +alt_id: CHEBI:12146 +alt_id: CHEBI:182992 +alt_id: CHEBI:2097 +def: "A tetrahydrofolic acid that is 5,6,7,8-tetrahydrofolic acid substituted by a methyl group at position 5." [] +subset: 3_STAR +synonym: "5-methyl-5,6,7,8-tetrahydrofolate" RELATED [HMDB] +synonym: "5-methyl-5,6,7,8-tetrahydrofolic acid" RELATED [ChEBI] +synonym: "5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid" RELATED [ChEBI] +synonym: "5-methyl-THF" RELATED [ChEBI] +synonym: "5-methyltetrahydrofolate" RELATED [KEGG_COMPOUND] +synonym: "5-methyltetrahydropteroylglutamic acid" RELATED [ChEBI] +synonym: "N(5)-methyl-tetrahydrofolate" RELATED [HMDB] +synonym: "N(5)-methyl-tetrahydrofolic acid" RELATED [HMDB] +synonym: "N(5)-methyltetrahydrofolic acid" RELATED [ChEBI] +synonym: "N-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI] +synonym: "N-methyltetrahydrofolate" RELATED [ChEBI] +synonym: "N-methyltetrahydrofolic acid" RELATED [DrugBank] +xref: AGR:IND606335060 {source="Europe PMC"} +xref: CAS:134-35-0 {source="ChemIDplus"} +xref: Chemspider:8001181 +xref: DrugBank:DB04789 +xref: FooDB:FDB022600 +xref: HMDB:HMDB0001396 +xref: KEGG:C00440 +xref: KNApSAcK:C00007252 +xref: PMID:10993519 {source="Europe PMC"} +xref: PMID:11816560 {source="Europe PMC"} +xref: PMID:15094208 {source="Europe PMC"} +xref: PMID:15173401 {source="Europe PMC"} +xref: PMID:15717023 {source="Europe PMC"} +xref: PMID:16310391 {source="Europe PMC"} +xref: PMID:16429378 {source="Europe PMC"} +xref: PMID:1683972 {source="Europe PMC"} +xref: PMID:17176169 {source="Europe PMC"} +xref: PMID:18160726 {source="Europe PMC"} +xref: PMID:1969014 {source="Europe PMC"} +xref: PMID:2445472 {source="Europe PMC"} +xref: PMID:32170863 {source="Europe PMC"} +xref: PMID:34311437 {source="Europe PMC"} +xref: PMID:34886014 {source="Europe PMC"} +xref: PMID:6609768 {source="Europe PMC"} +xref: PMID:8031869 {source="Europe PMC"} +xref: PMID:8613033 {source="Europe PMC"} +xref: PMID:9101216 {source="Europe PMC"} +xref: PMID:9870205 {source="Europe PMC"} +is_a: CHEBI:26907 ! tetrahydrofolic acid +relationship: has_functional_parent CHEBI:20506 ! 5,6,7,8-tetrahydrofolic acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:189667 ! 5-methyltetrahydrofolate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H25N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNOVTXRBGFNYRX-ABLWVSNPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "459.463" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "459.18663" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2" xsd:string + [Term] id: CHEBI:156473 name: cyclobutanes @@ -12004,6 +13384,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]([*])C(O)=O" xsd:string +[Term] +id: CHEBI:15713 +name: UTP +namespace: chebi_ontology +alt_id: CHEBI:13510 +alt_id: CHEBI:27233 +alt_id: CHEBI:9850 +def: "A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase." [] +subset: 3_STAR +synonym: "5'-UTP" RELATED [ChemIDplus] +synonym: "H4utp" RELATED [ChEBI] +synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Uridine 5'-triphosphate" RELATED [KEGG_COMPOUND] +synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus] +synonym: "Uridine triphosphate" RELATED [KEGG_COMPOUND] +synonym: "UTP" EXACT [KEGG_COMPOUND] +xref: Beilstein:71520 {source="Beilstein"} +xref: CAS:63-39-8 {source="ChemIDplus"} +xref: CAS:63-39-8 {source="KEGG COMPOUND"} +xref: Drug_Central:3639 {source="DrugCentral"} +xref: DrugBank:DB04005 +xref: Gmelin:307896 {source="Gmelin"} +xref: KEGG:C00075 +xref: PDBeChem:UTP +is_a: CHEBI:27232 ! uridine 5'-phosphate +is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:46398 ! UTP(4-) +relationship: is_conjugate_acid_of CHEBI:57481 ! UTP(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N2O15P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGAVKCOVUIYSFO-XVFCMESISA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "484.14116" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "483.96853" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:15721 name: sedoheptulose 7-phosphate @@ -12607,6 +14025,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "202.34040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "202.21575" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCNCCCCNCCCN" xsd:string +[Term] +id: CHEBI:15748 +name: D-glucuronate +namespace: chebi_ontology +alt_id: CHEBI:12975 +alt_id: CHEBI:21013 +subset: 3_STAR +synonym: "D-Glucuronate" EXACT [KEGG_COMPOUND] +synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC] +synonym: "Glucuronate" RELATED [KEGG_COMPOUND] +xref: KEGG:C00191 +is_a: CHEBI:24297 ! glucuronate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:4178 ! D-glucuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "193.13146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.03483" xsd:string + [Term] id: CHEBI:15756 name: hexadecanoic acid @@ -14475,6 +15912,46 @@ relationship: has_part CHEBI:50319 ! nucleotide residue property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8O6PR)n.C10H17O10PR2" xsd:string +[Term] +id: CHEBI:15996 +name: GTP +namespace: chebi_ontology +alt_id: CHEBI:13342 +alt_id: CHEBI:24451 +alt_id: CHEBI:42934 +alt_id: CHEBI:5234 +subset: 3_STAR +synonym: "5'-GTP" RELATED [ChemIDplus] +synonym: "GTP" EXACT [KEGG_COMPOUND] +synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Guanosine 5'-triphosphate" RELATED [KEGG_COMPOUND] +synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus] +synonym: "guanosine triphosphate" RELATED [ChemIDplus] +synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] +synonym: "H4gtp" RELATED [ChEBI] +xref: Beilstein:1201437 {source="ChemIDplus"} +xref: Beilstein:74004 {source="Beilstein"} +xref: CAS:86-01-1 {source="ChemIDplus"} +xref: CAS:86-01-1 {source="KEGG COMPOUND"} +xref: DrugBank:DB04137 +xref: KEGG:C00044 +xref: KNApSAcK:C00007223 +xref: PDBeChem:GTP +xref: PMID:24904988 {source="Europe PMC"} +is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate +is_a: CHEBI:37121 ! guanosine 5'-phosphate +relationship: has_role CHEBI:145437 ! uncoupling protein inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57600 ! GTP(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N5O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKMLYUALXHKNFT-UUOKFMHZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "523.18062" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "522.99066" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:15999 name: 4-hydroxyphenylpyruvic acid @@ -14870,6 +16347,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "281.26790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.11240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string +[Term] +id: CHEBI:16022 +name: CDP-ribitol +namespace: chebi_ontology +alt_id: CHEBI:13272 +alt_id: CHEBI:20872 +alt_id: CHEBI:3273 +def: "A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion." [] +subset: 3_STAR +synonym: "CDP 5-ester with D-ribitol" RELATED [KEGG_COMPOUND] +synonym: "Cdp ribitol" RELATED [ChemIDplus] +synonym: "CDP-L-ribitol" RELATED [KEGG_COMPOUND] +synonym: "CDPribitol" RELATED [KEGG_COMPOUND] +synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" RELATED [ChemIDplus] +synonym: "cytidine 5'-{3-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] +synonym: "Cytidine diphosphate ribitol" RELATED [ChemIDplus] +xref: CAS:3506-17-0 {source="ChemIDplus"} +xref: CAS:3506-17-0 {source="KEGG COMPOUND"} +xref: KEGG:C00789 +xref: MetaCyc:CPD-1111 +is_a: CHEBI:35240 ! nucleotide-alditol +relationship: is_conjugate_acid_of CHEBI:57608 ! CDP-ribitol(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H25N3O15P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPJKHFICSGCNIR-HRENORGGSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "537.308" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "537.07609" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O" xsd:string + [Term] id: CHEBI:16024 name: D-mannose @@ -15441,6 +16948,78 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(O)CC(O)=O" xsd:string +[Term] +id: CHEBI:16082 +name: UDP-alpha-D-xylose +namespace: chebi_ontology +alt_id: CHEBI:13490 +alt_id: CHEBI:22105 +alt_id: CHEBI:46260 +alt_id: CHEBI:9813 +def: "A UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria." [] +subset: 3_STAR +synonym: "Udp xylose" RELATED [ChemIDplus] +synonym: "UDP-alpha-D-xylose" EXACT [KEGG_COMPOUND] +synonym: "UDP-D-xylose" RELATED [KEGG_COMPOUND] +synonym: "UDP-xylose" RELATED [KEGG_COMPOUND] +synonym: "UDP-xylose" RELATED [ChEBI] +synonym: "UDPxylose" RELATED [KEGG_COMPOUND] +synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" RELATED [ChemIDplus] +synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "Uridine diphosphate xylose" RELATED [ChemIDplus] +synonym: "URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE" RELATED [PDBeChem] +xref: CAS:3616-06-6 {source="KEGG COMPOUND"} +xref: CAS:3616-06-6 {source="ChemIDplus"} +xref: HMDB:HMDB0001018 +xref: KEGG:C00190 +xref: KEGG:G10613 +xref: PDBeChem:UDX +xref: PMID:12481102 {source="Europe PMC"} +xref: PMID:20847005 {source="Europe PMC"} +xref: PMID:22008417 {source="Europe PMC"} +xref: PMID:23053089 {source="Europe PMC"} +xref: PMID:24561591 {source="Europe PMC"} +xref: Reaxys:101812 {source="Reaxys"} +is_a: CHEBI:17297 ! UDP-sugar +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_acid_of CHEBI:57632 ! UDP-alpha-D-xylose(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22N2O16P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DQQDLYVHOTZLOR-OCIMBMBZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "536.27580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.04446" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" xsd:string + +[Term] +id: CHEBI:16087 +name: isocitrate(3-) +namespace: chebi_ontology +alt_id: CHEBI:14465 +alt_id: CHEBI:24884 +def: "Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group." [] +subset: 3_STAR +synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "1-hydroxytricarballylate" RELATED [ChEBI] +synonym: "3-carboxylato-2,3-dideoxypentarate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:3971277 {source="Beilstein"} +xref: Gmelin:329802 {source="Gmelin"} +xref: HMDB:HMDB0000193 +xref: KEGG:C00311 +xref: MetaCyc:Isocitrate +xref: Reaxys:3971277 {source="Reaxys"} +is_a: CHEBI:27092 ! tricarboxylic acid trianion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:36453 ! isocitrate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBLHEXUDAPZAU-UHFFFAOYSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "189.09970" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "189.00517" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:16094 name: thiosulfate(2-) @@ -16995,6 +18574,36 @@ is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: is_conjugate_acid_of CHEBI:62643 ! anionic phospholipid +[Term] +id: CHEBI:16254 +name: 11-cis-retinyl palmitate +namespace: chebi_ontology +alt_id: CHEBI:11313 +alt_id: CHEBI:19121 +alt_id: CHEBI:729 +def: "The 11-cis-isomer of retinyl palmitate." [] +subset: 3_STAR +synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "11-cis-retinyl hexadecanoate" RELATED [UniProt] +synonym: "11-cis-Retinyl palmitate" EXACT [KEGG_COMPOUND] +synonym: "11-cis-retinyl palmitate" EXACT [ChEBI] +xref: HMDB:HMDB0060338 +xref: KEGG:C03455 +xref: LIPID_MAPS_instance:LMPR01090052 {source="LIPID MAPS"} +xref: PMID:3793734 {source="Europe PMC"} +xref: PMID:3875178 {source="Europe PMC"} +is_a: CHEBI:15040 ! retinyl palmitate +is_a: CHEBI:195358 ! 11-cis-retinyl ester +relationship: has_functional_parent CHEBI:16302 ! 11-cis-retinol +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H60O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYGQUTWHTHXGQB-SXFSSFKVSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "524.86040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "524.45933" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string + [Term] id: CHEBI:16255 name: L-histidinol @@ -17118,6 +18727,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "607.35370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "607.08157" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:16265 +name: succinic semialdehyde +namespace: chebi_ontology +alt_id: CHEBI:15126 +alt_id: CHEBI:26804 +alt_id: CHEBI:9305 +subset: 3_STAR +synonym: "3-formylpropanoic acid" RELATED [ChemIDplus] +synonym: "3-formylpropionic acid" RELATED [ChemIDplus] +synonym: "4-Oxobutanoate" RELATED [KEGG_COMPOUND] +synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "beta-formylpropionic acid" RELATED [ChemIDplus] +synonym: "semialdehyde succinique" RELATED [ChEBI] +synonym: "succinaldehydic acid" RELATED [ChemIDplus] +synonym: "Succinate semialdehyde" RELATED [KEGG_COMPOUND] +synonym: "succinic acid semialdehyde" RELATED [ChemIDplus] +synonym: "Succinic semialdehyde" EXACT [KEGG_COMPOUND] +xref: Beilstein:1745187 {source="Beilstein"} +xref: CAS:692-29-5 {source="ChemIDplus"} +xref: CAS:692-29-5 {source="KEGG COMPOUND"} +xref: KEGG:C00232 +xref: KNApSAcK:C00019682 +xref: UM-BBD_compID:c0311 {source="UM-BBD"} +is_a: CHEBI:26643 ! aldehydic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57706 ! 4-oxobutanoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UIUJIQZEACWQSV-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "102.08864" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.03169" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)CCC(O)=O" xsd:string + [Term] id: CHEBI:16268 name: nitroethane @@ -17431,6 +19076,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "46.00554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99345" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]N=O" xsd:string +[Term] +id: CHEBI:16302 +name: 11-cis-retinol +namespace: chebi_ontology +alt_id: CHEBI:11310 +alt_id: CHEBI:11312 +alt_id: CHEBI:19120 +alt_id: CHEBI:728 +subset: 3_STAR +synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC] +synonym: "11-cis-Retinol" EXACT [KEGG_COMPOUND] +synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC] +synonym: "11-cis-retinol" EXACT [UniProt] +xref: CAS:22737-96-8 {source="KEGG COMPOUND"} +xref: KEGG:C00899 +xref: LIPID_MAPS_instance:LMPR01090005 {source="LIPID MAPS"} +is_a: CHEBI:50211 ! retinol +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPIPGXGPPPQFEQ-IOUUIBBYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "286.45160" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" xsd:string + [Term] id: CHEBI:16311 name: dCTP @@ -19815,6 +21487,51 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "76.11856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.99829" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(S)=O" xsd:string +[Term] +id: CHEBI:16556 +name: CMP-N-acetyl-beta-neuraminic acid +namespace: chebi_ontology +alt_id: CHEBI:13276 +alt_id: CHEBI:13279 +alt_id: CHEBI:20875 +alt_id: CHEBI:3278 +alt_id: CHEBI:44441 +alt_id: CHEBI:59434 +def: "A nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains" [] +subset: 3_STAR +synonym: "CMP acetylneuraminic acid" RELATED [ChemIDplus] +synonym: "CMP-beta-Neu5Ac" RELATED [IUPAC] +synonym: "CMP-N-acetylneuraminate" RELATED [KEGG_COMPOUND] +synonym: "Cmp-nana" RELATED [ChemIDplus] +synonym: "CMP-Neu5Ac" RELATED [ChEBI] +synonym: "CMP-NeuNAc" RELATED [ChEBI] +synonym: "CMP-sialic acid" RELATED [ChEBI] +synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "cytidine monophosphate N-acetylneuraminic acid" RELATED [ChemIDplus] +synonym: "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID" RELATED [PDBeChem] +synonym: "cytidine-5'-monophospho-N-acetylneuraminic acid" RELATED [ChEBI] +synonym: "cytidine-5'-monophosphono-N-acetylneuraminic acid" RELATED [ChEBI] +xref: Beilstein:4224251 {source="Beilstein"} +xref: CAS:3063-71-6 {source="ChemIDplus"} +xref: CAS:3063-71-6 {source="KEGG COMPOUND"} +xref: DrugBank:DB02485 +xref: KEGG:C00128 +xref: KEGG:G10616 +xref: PDBeChem:NCC +xref: PMID:27373998 {source="Europe PMC"} +xref: Reaxys:4224251 {source="Reaxys"} +is_a: CHEBI:16788 ! CMP-N-acyl-beta-neuraminic acid +relationship: has_functional_parent CHEBI:45744 ! N-acetyl-beta-neuraminic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:57812 ! CMP-N-acetyl-beta-neuraminate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31N4O16P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TXCIAUNLDRJGJZ-BILDWYJOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "614.45126" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "614.14727" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:165587 name: Margaroyl-EA @@ -20476,6 +22193,33 @@ synonym: "dialkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate relationship: is_conjugate_acid_of CHEBI:138518 ! dialkyl phosphate(1-) +[Term] +id: CHEBI:16650 +name: UDP-N-acetyl-D-galactosamine +namespace: chebi_ontology +alt_id: CHEBI:13455 +alt_id: CHEBI:13470 +alt_id: CHEBI:22112 +alt_id: CHEBI:9820 +def: "A UDP-sugar having N-acetyl-D-galactosamine as the sugar component." [] +subset: 3_STAR +synonym: "UDP-N-acetyl-D-galactosamine" EXACT [KEGG_COMPOUND] +synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus] +synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "Uridine diphosphate N-acetylgalactosamine" RELATED [ChemIDplus] +xref: KEGG:G10611 +xref: PDBeChem:UD2 +is_a: CHEBI:35262 ! UDP-amino sugar +relationship: has_functional_parent CHEBI:22099 ! UDP-D-galactosamine +relationship: is_conjugate_acid_of CHEBI:57847 ! UDP-N-acetyl-D-galactosamine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H27N3O17P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LFTYTUAZOPRMMI-LDDHHVEYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "607.35382" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "607.08157" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:16651 name: (S)-lactate @@ -21067,6 +22811,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "244.20146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.06954" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:167041 +name: phosphatidylserine 32:1 +namespace: chebi_ontology +subset: 2_STAR +synonym: "phosphatidylserine(32:1)" RELATED [SUBMITTER] +synonym: "PS 32:1" RELATED [SUBMITTER] +synonym: "PS(32:1)" RELATED [SUBMITTER] +is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H72NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "733.954" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "733.48938" xsd:string + [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid @@ -21663,6 +23421,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H76NO7P" xsd:st property_value: http://purl.obolibrary.org/obo/chebi/mass "750.041" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "749.53594" xsd:string +[Term] +id: CHEBI:16724 +name: 4-hydroxybutyrate +namespace: chebi_ontology +alt_id: CHEBI:12006 +alt_id: CHEBI:20401 +def: "A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid." [] +subset: 3_STAR +synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "4-hydroxybutanoate" RELATED [UniProt] +synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus] +synonym: "GHB" RELATED [ChemIDplus] +xref: Beilstein:3903887 {source="Beilstein"} +xref: DrugBank:DB01440 +xref: Gmelin:1524032 {source="Gmelin"} +xref: KEGG:C00989 +xref: UM-BBD_compID:c0022 {source="UM-BBD"} +is_a: CHEBI:136596 ! 4-hydroxy monocarboxylic acid anion +is_a: CHEBI:58951 ! short-chain fatty acid anion +is_a: CHEBI:59835 ! hydroxy fatty acid anion +relationship: has_functional_parent CHEBI:17968 ! butyrate +relationship: has_role CHEBI:38877 ! intravenous anaesthetic +relationship: has_role CHEBI:60807 ! anaesthesia adjuvant +relationship: is_conjugate_acid_of CHEBI:30830 ! 4-hydroxybutyric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SJZRECIVHVDYJC-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.09658" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.04007" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCCC([O-])=O" xsd:string + [Term] id: CHEBI:167242 name: phosphatidylcholine 14:0_16:0 @@ -22491,6 +24281,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "88.129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.07569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1COCC[NH2+]1" xsd:string +[Term] +id: CHEBI:16788 +name: CMP-N-acyl-beta-neuraminic acid +namespace: chebi_ontology +alt_id: CHEBI:13277 +alt_id: CHEBI:20876 +alt_id: CHEBI:3279 +def: "A CMP-sugar in which the sugar component consists of any N-acyl-beta-neuraminic acid." [] +subset: 3_STAR +synonym: "CMP-N-acylneuraminate" RELATED [KEGG_COMPOUND] +xref: KEGG:C01064 +is_a: CHEBI:20878 ! CMP-sugar +relationship: is_conjugate_acid_of CHEBI:68671 ! CMP-N-acyl-beta-neuraminate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H28N4O16PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "599.417" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "599.12379" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](O)[C@@H](O)CO" xsd:string + [Term] id: CHEBI:16796 name: melatonin @@ -23199,6 +25008,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])=O" xsd:string +[Term] +id: CHEBI:16846 +name: UDP-alpha-D-galactosamine +namespace: chebi_ontology +alt_id: CHEBI:13503 +alt_id: CHEBI:35263 +alt_id: CHEBI:9843 +def: "A UDP-amino sugar having alpha-D-galactosamine as the amino-sugar component." [] +subset: 3_STAR +synonym: "UDPgalactosamine" RELATED [KEGG_COMPOUND] +synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +xref: KEGG:C02467 +is_a: CHEBI:35262 ! UDP-amino sugar +relationship: is_conjugate_acid_of CHEBI:78717 ! UDP-alpha-D-galactosamine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H25N3O16P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYKLRRKFBPBYEI-KBQKSTHMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "565.31700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "565.07101" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:16855 name: D-lysine @@ -23715,6 +25546,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "190.15550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.03784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" xsd:string +[Term] +id: CHEBI:16908 +name: NADH +namespace: chebi_ontology +alt_id: CHEBI:13395 +alt_id: CHEBI:13396 +alt_id: CHEBI:21902 +alt_id: CHEBI:44216 +alt_id: CHEBI:7423 +def: "A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide." [] +subset: 3_STAR +synonym: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [PDBeChem] +synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] +synonym: "DPNH" RELATED [KEGG_COMPOUND] +synonym: "NADH" EXACT [KEGG_COMPOUND] +synonym: "nicotinamide adenine dinucleotide (reduced)" RELATED [ChEBI] +synonym: "Reduced nicotinamide adenine dinucleotide" RELATED [KEGG_COMPOUND] +xref: Beilstein:79324 {source="Beilstein"} +xref: CAS:58-68-4 {source="ChemIDplus"} +xref: CAS:58-68-4 {source="KEGG COMPOUND"} +xref: COMe:MOL000027 +xref: DrugBank:DB00157 +xref: Gmelin:544241 {source="Gmelin"} +xref: HMDB:HMDB0001487 +xref: KEGG:C00004 +xref: KNApSAcK:C00019343 +xref: PDBeChem:NAI +xref: PMID:11259315 {source="Europe PMC"} +xref: PMID:19459318 {source="Europe PMC"} +xref: Reaxys:79324 {source="Reaxys"} +xref: Wikipedia:Nicotinamide_adenine_dinucleotide +is_a: CHEBI:13389 ! NAD +is_a: CHEBI:13392 ! NAD(P)H +relationship: has_role CHEBI:23357 ! cofactor +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_acid_of CHEBI:57945 ! NADH(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H29N7O14P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BOPGDPNILDQYTO-NNYOXOHSSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "665.44126" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "665.12477" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:16914 name: salicylic acid @@ -24185,6 +26060,51 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC(O)=O" xsd:string +[Term] +id: CHEBI:16960 +name: ADP-D-ribose +namespace: chebi_ontology +alt_id: CHEBI:13231 +alt_id: CHEBI:20850 +alt_id: CHEBI:2351 +alt_id: CHEBI:32889 +alt_id: CHEBI:40752 +def: "A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component." [] +subset: 3_STAR +synonym: "(Rib5)ppA" RELATED [ChEBI] +synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" RELATED [ChemIDplus] +synonym: "A5'pp5Rib" RELATED [ChEBI] +synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" RELATED [ChemIDplus] +synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "adenosine 5'-diphosphoribose" RELATED [ChemIDplus] +synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" RELATED [ChemIDplus] +synonym: "Adenosine diphosphate ribose" RELATED [KEGG_COMPOUND] +synonym: "adenosine diphosphate ribose" RELATED [ChemIDplus] +synonym: "AdoPPRib" RELATED [ChEBI] +synonym: "ADP ribose" RELATED [ChemIDplus] +synonym: "ADP-D-ribose" EXACT [KEGG_COMPOUND] +synonym: "ADP-Rib" RELATED [ChEBI] +synonym: "ADP-riboses" RELATED [ChEBI] +synonym: "ADPribose" RELATED [KEGG_COMPOUND] +synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus] +synonym: "ribose adenosinediphosphate" RELATED [DrugBank] +xref: Beilstein:1236193 {source="Beilstein"} +xref: Beilstein:6081768 {source="Beilstein"} +xref: CAS:20762-30-5 {source="ChemIDplus"} +xref: KEGG:C00301 +is_a: CHEBI:35239 ! ADP-sugar +relationship: has_functional_parent CHEBI:16761 ! ADP +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57967 ! ADP-D-ribose(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H23N5O14P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SRNWOUGRCWSEMX-TYASJMOZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "559.31594" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "559.07167" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:16961 name: monoacylglycerol phosphate @@ -26436,6 +28356,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "223.26830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.12084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O" xsd:string +[Term] +id: CHEBI:171868 +name: 11,12-Epoxyeicosatrienoic acid +namespace: chebi_ontology +subset: 2_STAR +synonym: "(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: CAS:81276-02-0 {source="ChemIDplus"} +xref: Chemspider:4510033 +xref: HMDB:HMDB0004673 +xref: KEGG:C14770 +xref: LIPID_MAPS_instance:LMFA03090011 {source="LIPID MAPS"} +is_a: CHEBI:36200 ! hepoxilin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXOYQVHGIODESM-ATELOPIESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "320.473" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.23514" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C(C1C/C=C/C/C=C/CCCC(O)=O)C/C=C/CCCCC" xsd:string + [Term] id: CHEBI:17187 name: pinene @@ -26699,6 +28639,52 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CC(N)=O)C(O)=O" xsd:string +[Term] +id: CHEBI:17200 +name: UDP-alpha-D-glucuronic acid +namespace: chebi_ontology +alt_id: CHEBI:13489 +alt_id: CHEBI:13506 +alt_id: CHEBI:22104 +alt_id: CHEBI:46309 +alt_id: CHEBI:9846 +def: "A UDP-sugar having alpha-D-glucuronic acid as the sugar component." [] +subset: 3_STAR +synonym: "UDP-alpha-D-glucuronate" RELATED [KEGG_COMPOUND] +synonym: "UDP-D-glucuronate" RELATED [KEGG_COMPOUND] +synonym: "UDPglucuronate" RELATED [KEGG_COMPOUND] +synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "uridine diphosphate glucuronic acid" RELATED [ChemIDplus] +synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" RELATED [PDBeChem] +xref: Beilstein:78881 {source="Beilstein"} +xref: CAS:2616-64-0 {source="ChemIDplus"} +xref: HMDB:HMDB0000935 +xref: KEGG:C00167 +xref: KEGG:G10612 +xref: KNApSAcK:C00007238 +xref: PDBeChem:UGA +xref: PMID:11420884 {source="Europe PMC"} +xref: PMID:13984680 {source="Europe PMC"} +xref: PMID:14351193 {source="Europe PMC"} +xref: PMID:16300963 {source="Europe PMC"} +xref: PMID:19375693 {source="Europe PMC"} +xref: PMID:19564155 {source="Europe PMC"} +xref: Reaxys:78881 {source="Reaxys"} +xref: Wikipedia:Uridine_diphosphate_glucuronic_acid +is_a: CHEBI:197331 ! UDP-D-glucuronic acid +relationship: has_functional_parent CHEBI:42717 ! alpha-D-glucuronic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:58052 ! UDP-alpha-D-glucuronate(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H22N2O18P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDYANYHVCAPMJV-LXQIFKJMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "580.28538" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.03429" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:17202 name: IMP @@ -28654,6 +30640,55 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "80.06420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])=O" xsd:string +[Term] +id: CHEBI:17361 +name: cytidine 5'-monophosphate +namespace: chebi_ontology +alt_id: CHEBI:13274 +alt_id: CHEBI:23520 +alt_id: CHEBI:3275 +alt_id: CHEBI:41312 +alt_id: CHEBI:41319 +alt_id: CHEBI:41666 +alt_id: CHEBI:41691 +alt_id: CHEBI:47362 +alt_id: CHEBI:48799 +def: "A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase." [] +subset: 3_STAR +synonym: "5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "CMP" RELATED [KEGG_COMPOUND] +synonym: "cytidine 5'-monophosphate" EXACT [ChEBI] +synonym: "Cytidine-5'-monophosphate" RELATED [KEGG_COMPOUND] +synonym: "cytidylate" RELATED [ChEBI] +synonym: "Cytidylic acid" RELATED [KEGG_COMPOUND] +synonym: "pC" RELATED [ChEBI] +xref: CAS:63-37-6 {source="KEGG COMPOUND"} +xref: CAS:63-37-6 {source="ChemIDplus"} +xref: DrugBank:DB03403 +xref: HMDB:HMDB0000095 +xref: KEGG:C00055 +xref: KEGG:G10621 +xref: MetaCyc:CMP +xref: PDBeChem:C5P +xref: PMID:21968653 {source="Europe PMC"} +xref: PMID:22991951 {source="Europe PMC"} +xref: PMID:24053133 {source="Europe PMC"} +xref: PMID:2559771 {source="Europe PMC"} +xref: Reaxys:46982 {source="Reaxys"} +is_a: CHEBI:23521 ! cytidine 5'-phosphate +is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:60377 ! cytidine 5'-monophosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H14N3O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IERHLVCPSMICTF-XVFCMESISA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "323.19664" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.05185" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string + [Term] id: CHEBI:17362 name: quinoline @@ -28915,6 +30950,62 @@ is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35284 ! ammonium betaine relationship: has_functional_parent CHEBI:17126 ! carnitine +[Term] +id: CHEBI:17405 +name: 4-pyridoxic acid +namespace: chebi_ontology +alt_id: CHEBI:1928 +alt_id: CHEBI:20474 +def: "A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine." [] +subset: 3_STAR +synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" RELATED [ChemIDplus] +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid" RELATED [ChemIDplus] +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid" RELATED [ChemIDplus] +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "4-Pyridoxic acid" EXACT [KEGG_COMPOUND] +synonym: "4-pyridoxinecarboxylic acid" RELATED [ChemIDplus] +synonym: "4-pyridoxinic acid" RELATED [ChemIDplus] +synonym: "4-Pyridoxinsaeure" RELATED [ChemIDplus] +synonym: "4-pyridoxylic acid" RELATED [ChemIDplus] +synonym: "pyridoxic acid" RELATED [ChemIDplus] +xref: Beilstein:384006 {source="Beilstein"} +xref: CAS:82-82-6 {source="ChemIDplus"} +xref: CAS:82-82-6 {source="KEGG COMPOUND"} +xref: Chemspider:6467 +xref: FooDB:FDB021874 +xref: HMDB:HMDB0000017 +xref: KEGG:C00847 +xref: KNApSAcK:C00052160 +xref: MetaCyc:CPD-1112 +xref: PMID:11756060 {source="Europe PMC"} +xref: PMID:1462525 {source="Europe PMC"} +xref: PMID:14747687 {source="Europe PMC"} +xref: PMID:1783639 {source="Europe PMC"} +xref: PMID:17868768 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:23535534 {source="Europe PMC"} +xref: PMID:2580028 {source="Europe PMC"} +xref: PMID:28778380 {source="Europe PMC"} +xref: PMID:30845778 {source="Europe PMC"} +xref: PMID:32346589 {source="Europe PMC"} +xref: PMID:8505768 {source="Europe PMC"} +xref: Reaxys:384006 {source="Reaxys"} +is_a: CHEBI:25340 ! methylpyridines +is_a: CHEBI:27306 ! vitamin B6 +is_a: CHEBI:38182 ! monohydroxypyridine +is_a: CHEBI:38196 ! hydroxymethylpyridine +relationship: has_functional_parent CHEBI:6032 ! isonicotinic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:84087 ! human urinary metabolite +relationship: is_conjugate_acid_of CHEBI:30959 ! 4-pyridoxate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HXACOUQIXZGNBF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.16140" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.05316" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(CO)c(C(O)=O)c1O" xsd:string + [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate @@ -29316,6 +31407,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "329.20614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.05252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string +[Term] +id: CHEBI:17495 +name: cholesteryl beta-D-glucoside +namespace: chebi_ontology +alt_id: CHEBI:13984 +alt_id: CHEBI:23209 +alt_id: CHEBI:3664 +subset: 3_STAR +synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" RELATED [ChemIDplus] +synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] +synonym: "Cholesterol glucoside" RELATED [ChemIDplus] +synonym: "cholesteryl 3-beta-D-glucoside" RELATED [UniProt] +synonym: "Cholesteryl glucoside" RELATED [ChemIDplus] +synonym: "Cholesteryl-beta-D-glucoside" RELATED [KEGG_COMPOUND] +xref: CAS:26671-80-7 {source="ChemIDplus"} +xref: KEGG:C03855 +is_a: CHEBI:37424 ! sterol 3-beta-D-glucoside +is_a: CHEBI:63367 ! monosaccharide derivative +relationship: has_functional_parent CHEBI:16113 ! cholesterol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H56O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FSMCJUNYLQOAIM-UQBZCTSOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "548.79414" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "548.40769" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" xsd:string + [Term] id: CHEBI:17497 name: glycolic acid @@ -29657,6 +31775,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "131.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(=O)CCC(O)=O" xsd:string +[Term] +id: CHEBI:17552 +name: GDP +namespace: chebi_ontology +alt_id: CHEBI:13327 +alt_id: CHEBI:14379 +alt_id: CHEBI:24448 +alt_id: CHEBI:42738 +alt_id: CHEBI:5212 +def: "A purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid." [] +subset: 3_STAR +synonym: "GDP" EXACT [KEGG_COMPOUND] +synonym: "guanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Guanosine 5'-diphosphate" RELATED [KEGG_COMPOUND] +synonym: "Guanosine diphosphate" RELATED [KEGG_COMPOUND] +xref: CAS:146-91-8 {source="KEGG COMPOUND"} +xref: DrugBank:DB04315 +xref: HMDB:HMDB0001201 +xref: KEGG:C00035 +xref: KEGG:G10620 +xref: PDBeChem:GDP +xref: PMID:18439413 {source="Europe PMC"} +xref: PMID:9271366 {source="Europe PMC"} +xref: Wikipedia:Guanosine_diphosphate +is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate +is_a: CHEBI:37121 ! guanosine 5'-phosphate +relationship: has_role CHEBI:145437 ! uncoupling protein inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:65180 ! GDP(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N5O11P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGWNDRXFNXRZMB-UUOKFMHZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "443.20072" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "443.02433" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:17553 name: O-phosphoethanolamine @@ -30570,6 +32726,89 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "167.13878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(CC([O-])=O)cc1O" xsd:string +[Term] +id: CHEBI:17616 +name: all-trans-retinyl palmitate +namespace: chebi_ontology +alt_id: CHEBI:12784 +alt_id: CHEBI:26542 +alt_id: CHEBI:8819 +def: "An all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is used in cosmetic products to treat various skin disorders such as acne, skin aging, wrinkles, dark spots, and also protect against psoriasis." [] +subset: 3_STAR +synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate" RELATED [ChEBI] +synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoic acid ester" RELATED [LIPID_MAPS] +synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "Afaxin" RELATED BRAND_NAME [ChemIDplus] +synonym: "all-trans-retinol palmitate" RELATED [ChemIDplus] +synonym: "all-trans-retinyl hexadecanoate" RELATED [UniProt] +synonym: "all-trans-retinyl palmitate" EXACT [KEGG_COMPOUND] +synonym: "Alphalin" RELATED BRAND_NAME [ChemIDplus] +synonym: "Aquasol A" RELATED BRAND_NAME [ChemIDplus] +synonym: "Arovit" RELATED BRAND_NAME [ChemIDplus] +synonym: "Chocola A" RELATED BRAND_NAME [ChemIDplus] +synonym: "O(15)-hexadecanoylretinol" RELATED [ChEBI] +synonym: "Optovit-A" RELATED BRAND_NAME [ChemIDplus] +synonym: "retinol hexadecanoate" RELATED [ChemIDplus] +synonym: "retinol palmitate" RELATED [KEGG_COMPOUND] +synonym: "retinyl hexadecanoate" RELATED [ChemIDplus] +synonym: "retinyl palmitate" RELATED [KEGG_COMPOUND] +synonym: "trans-retinol palmitate" RELATED [HMDB] +synonym: "trans-retinyl palmitate" RELATED [HMDB] +synonym: "vitamin A palmitate" RELATED [KEGG_COMPOUND] +xref: CAS:79-81-2 {source="ChemIDplus"} +xref: CAS:79-81-2 {source="NIST Chemistry WebBook"} +xref: Chemspider:4444162 +xref: Drug_Central:4197 {source="DrugCentral"} +xref: DrugBank:DBSALT000855 +xref: FooDB:FDB030671 +xref: HMDB:HMDB0003648 +xref: KEGG:C02588 +xref: KEGG:D00164 +xref: LIPID_MAPS_instance:LMPR01090013 {source="LIPID MAPS"} +xref: MetaCyc:CHOCOLA_A +xref: PMID:11236082 {source="Europe PMC"} +xref: PMID:16149731 {source="Europe PMC"} +xref: PMID:23290361 {source="Europe PMC"} +xref: PMID:23651513 {source="Europe PMC"} +xref: PMID:23945125 {source="Europe PMC"} +xref: PMID:24657715 {source="Europe PMC"} +xref: PMID:24998947 {source="Europe PMC"} +xref: PMID:26224426 {source="Europe PMC"} +xref: PMID:29025343 {source="Europe PMC"} +xref: PMID:29363259 {source="Europe PMC"} +xref: PMID:29412915 {source="Europe PMC"} +xref: PMID:29571474 {source="Europe PMC"} +xref: PMID:30031321 {source="Europe PMC"} +xref: PMID:30316701 {source="Europe PMC"} +xref: PMID:30551390 {source="Europe PMC"} +xref: PMID:30972178 {source="Europe PMC"} +xref: PMID:31369745 {source="Europe PMC"} +xref: PMID:32353979 {source="Europe PMC"} +xref: PMID:32846153 {source="Europe PMC"} +xref: PMID:33202630 {source="Europe PMC"} +xref: PMID:33290311 {source="Europe PMC"} +xref: PMID:33621371 {source="Europe PMC"} +xref: PMID:33658762 {source="Europe PMC"} +xref: PMID:8157860 {source="Europe PMC"} +xref: PMID:8359391 {source="Europe PMC"} +xref: PMID:9125314 {source="Europe PMC"} +xref: PMID:9380354 {source="Europe PMC"} +xref: Reaxys:1917366 {source="Reaxys"} +xref: Wikipedia:Retinyl_palmitate +is_a: CHEBI:15040 ! retinyl palmitate +is_a: CHEBI:63410 ! all-trans-retinyl ester +relationship: has_functional_parent CHEBI:17336 ! all-trans-retinol +relationship: has_role CHEBI:22586 ! antioxidant +relationship: has_role CHEBI:76967 ! human xenobiotic metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H60O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYGQUTWHTHXGQB-FFHKNEKCSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "524.86040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "524.45933" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string + [Term] id: CHEBI:17620 name: ferulic acid @@ -30633,6 +32872,49 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "194.18400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C(O)=O)ccc1O" xsd:string +[Term] +id: CHEBI:17627 +name: ferroheme b +namespace: chebi_ontology +alt_id: CHEBI:14957 +alt_id: CHEBI:5651 +def: "Heme b in which the iron has oxidation state +2." [] +subset: 3_STAR +synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC] +synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" RELATED [IUPAC] +synonym: "[Fe(ppIX)]" RELATED [IUPAC] +synonym: "Fe(ppIX)" RELATED [ChEBI] +synonym: "ferroprotoheme" RELATED [ChEBI] +synonym: "ferroprotoporphyrin IX" RELATED [ChemIDplus] +synonym: "ferrous protoheme" RELATED [ChemIDplus] +synonym: "ferrous protoheme IX" RELATED [ChemIDplus] +synonym: "Haem" RELATED [KEGG_COMPOUND] +synonym: "Heme" RELATED [KEGG_COMPOUND] +synonym: "iron(II) protoporphyrin IX" RELATED [ChemIDplus] +synonym: "protoferroheme" RELATED [ChEBI] +synonym: "Protoheme" RELATED [KEGG_COMPOUND] +xref: Beilstein:953574 {source="Beilstein"} +xref: CAS:14875-96-8 {source="KEGG COMPOUND"} +xref: CAS:14875-96-8 {source="ChemIDplus"} +xref: Gmelin:95291 {source="Gmelin"} +xref: KEGG:C00032 +xref: PDB:3KS0 +xref: PDBeChem:HEM +xref: PMID:20546754 {source="Europe PMC"} +xref: YMDB:YMDB00041 +is_a: CHEBI:26355 ! heme b +is_a: CHEBI:38573 ! ferroheme +relationship: has_role CHEBI:23357 ! cofactor +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:60344 ! ferroheme b(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H32FeN4O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KABFMIBPWCXCRK-RGGAHWMASA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "616.48700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "616.17729" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" xsd:string + [Term] id: CHEBI:17630 name: kanamycin A @@ -31023,6 +33305,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O10P2R" xsd:s property_value: http://purl.obolibrary.org/obo/chebi/mass "293.083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.98274" xsd:string +[Term] +id: CHEBI:17677 +name: CTP +namespace: chebi_ontology +alt_id: CHEBI:13286 +alt_id: CHEBI:23522 +alt_id: CHEBI:3285 +alt_id: CHEBI:41675 +subset: 3_STAR +synonym: "5'-CTP" RELATED [ChemIDplus] +synonym: "CTP" EXACT [KEGG_COMPOUND] +synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Cytidine 5'-triphosphate" RELATED [KEGG_COMPOUND] +synonym: "Cytidine triphosphate" RELATED [KEGG_COMPOUND] +synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] +synonym: "H4ctp" RELATED [ChEBI] +xref: Beilstein:71190 {source="Beilstein"} +xref: CAS:65-47-4 {source="KEGG COMPOUND"} +xref: CAS:65-47-4 {source="ChemIDplus"} +xref: DrugBank:DB02431 +xref: Gmelin:723598 {source="Gmelin"} +xref: KEGG:C00063 +xref: KNApSAcK:C00019639 +xref: PDBeChem:CTP +is_a: CHEBI:23521 ! cytidine 5'-phosphate +is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:37563 ! CTP(4-) +relationship: is_conjugate_acid_of CHEBI:58231 ! CTP(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16N3O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCDQPRRSZKQHHS-XVFCMESISA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "483.15644" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "482.98451" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string + [Term] id: CHEBI:176783 name: vitamin C @@ -32154,6 +34474,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "**" xsd:string +[Term] +id: CHEBI:178058 +name: alpha-ketoglutarate-13C4 +namespace: chebi_ontology +subset: 2_STAR +synonym: "2-oxo(1,2,3,4-13C4)pentanedioate" EXACT IUPAC_NAME [SUBMITTER] +is_a: CHEBI:139357 ! (13)C-modified compound +is_a: CHEBI:25754 ! oxo carboxylic acid +relationship: is_conjugate_base_of CHEBI:178083 ! alpha-ketoglutaric acid-13C4 +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C[13C]4H6O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KPGXRSRHYNQIFN-SAXDBNRNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "150.067" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.03494" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[13CH2][13CH2][13C](=O)[13C](O)=O" xsd:string + +[Term] +id: CHEBI:178083 +name: alpha-ketoglutaric acid-13C4 +namespace: chebi_ontology +subset: 2_STAR +is_a: CHEBI:139357 ! (13)C-modified compound +is_a: CHEBI:35692 ! dicarboxylic acid +relationship: is_conjugate_acid_of CHEBI:178058 ! alpha-ketoglutarate-13C4 +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C[13C]4H6O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KPGXRSRHYNQIFN-SAXDBNRNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "150.067" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.03494" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O" xsd:string + [Term] id: CHEBI:17810 name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine @@ -32511,6 +34864,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "169.22248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)-c1ccccc1" xsd:string +[Term] +id: CHEBI:17843 +name: transfer RNA +namespace: chebi_ontology +alt_id: CHEBI:10652 +alt_id: CHEBI:15145 +alt_id: CHEBI:15163 +alt_id: CHEBI:15164 +alt_id: CHEBI:15165 +def: "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis." [] +subset: 3_STAR +synonym: "RNA, transfer" RELATED [ChemIDplus] +synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC] +synonym: "transfer RNA" EXACT [KEGG_COMPOUND] +synonym: "tRNA" RELATED [UniProt] +synonym: "tRNA" RELATED [KEGG_COMPOUND] +xref: CAS:9014-25-9 {source="ChemIDplus"} +xref: KEGG:C00066 +is_a: CHEBI:33697 ! ribonucleic acid +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17O10PR2(C5H8O6PR)n" xsd:string + [Term] id: CHEBI:17847 name: p-cresol @@ -34260,6 +36634,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "854.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "853.61967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OC[C@H](OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O" xsd:string +[Term] +id: CHEBI:18066 +name: UDP-D-glucose +namespace: chebi_ontology +alt_id: CHEBI:13498 +alt_id: CHEBI:13505 +alt_id: CHEBI:22103 +alt_id: CHEBI:27234 +alt_id: CHEBI:9845 +alt_id: CHEBI:9895 +def: "A UDP-sugar having D-glucose as the sugar component." [] +subset: 3_STAR +synonym: "UDP-D-glucose" EXACT [KEGG_COMPOUND] +synonym: "UDP-Glc" RELATED [JCBN] +synonym: "UDP-glucose" RELATED [KEGG_COMPOUND] +synonym: "UDPglucose" RELATED [KEGG_COMPOUND] +synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" RELATED [ChemIDplus] +synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus] +synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "Uridine diphosphate glucose" RELATED [KEGG_COMPOUND] +synonym: "uridinediphosphoglucose" RELATED [JCBN] +xref: CAS:133-89-1 {source="KEGG COMPOUND"} +xref: KEGG:C00029 +is_a: CHEBI:17297 ! UDP-sugar +relationship: is_conjugate_acid_of CHEBI:58367 ! UDP-D-glucose(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24N2O17P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSCJRCZFDFQWRP-RDKQLNKOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "566.30186" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "566.05502" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:18075 name: dTDP @@ -34526,6 +36933,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "131.131" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(C[C@@H](O)CN1)C(O)=O" xsd:string +[Term] +id: CHEBI:18098 +name: CMP-N-glycoloyl-beta-neuraminic acid +namespace: chebi_ontology +alt_id: CHEBI:13278 +alt_id: CHEBI:13280 +alt_id: CHEBI:20877 +alt_id: CHEBI:3280 +def: "A CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl." [] +subset: 3_STAR +synonym: "CMP-beta-Neu5Gc" RELATED [ChEBI] +synonym: "CMP-N-glycoloylneuraminate" RELATED [KEGG_COMPOUND] +synonym: "CMP-N-glycolylneuraminate" RELATED [KEGG_COMPOUND] +synonym: "CMP-Neu5Gc" RELATED [ChEBI] +synonym: "CMP-NeuNGc" RELATED [KEGG_COMPOUND] +synonym: "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "cytidine-5'-monophosphono-N-glycoloyllneuraminic acid" RELATED [ChEBI] +xref: Beilstein:7789465 {source="Beilstein"} +xref: KEGG:C03691 +xref: PMID:15556760 {source="Europe PMC"} +xref: PMID:27373998 {source="Europe PMC"} +xref: Reaxys:7789465 {source="Reaxys"} +is_a: CHEBI:16788 ! CMP-N-acyl-beta-neuraminic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:58376 ! CMP-N-glycoloyl-beta-neuraminate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31N4O17P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOEWKBQADMRCLO-UIUGZIMDSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "630.45066" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "630.14218" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:18099 name: cyclohexanol @@ -35028,6 +37468,103 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "129.11400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]1CCC(=O)N1" xsd:string +[Term] +id: CHEBI:18185 +name: gamma-tocopherol +namespace: chebi_ontology +alt_id: CHEBI:10579 +alt_id: CHEBI:12406 +alt_id: CHEBI:24199 +def: "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils." [] +subset: 3_STAR +synonym: "(+)-gamma-tocopherol" RELATED [HMDB] +synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [IUPAC] +synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] +synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus] +synonym: "(2R,4'R,8'R)-gamma-tocopherol" RELATED [HMDB] +synonym: "(R,R,R)-gamma-tocopherol" RELATED [HMDB] +synonym: "7,8-dimethyltocol" RELATED [ChEBI] +synonym: "D-gamma-tocopherol" RELATED [ChemIDplus] +synonym: "E308" RELATED [ChEBI] +synonym: "gamma-Tocopherol" EXACT [KEGG_COMPOUND] +synonym: "gamma-tocopherol" EXACT [UniProt] +synonym: "RRR-gamma-tocopherol" RELATED [ChEBI] +xref: AGR:IND605428769 {source="Europe PMC"} +xref: AGR:IND607289207 {source="Europe PMC"} +xref: Beilstein:93072 {source="Beilstein"} +xref: CAS:54-28-4 {source="ChemIDplus"} +xref: CAS:54-28-4 {source="KEGG COMPOUND"} +xref: Chemspider:83708 +xref: DrugBank:DB15394 +xref: FooDB:FDB002431 +xref: HMDB:HMDB0001492 +xref: KEGG:C02483 +xref: KNApSAcK:C00007365 +xref: LIPID_MAPS_instance:LMPR02020065 {source="LIPID MAPS"} +xref: MetaCyc:GAMA-TOCOPHEROL +xref: PMID:10875465 {source="Europe PMC"} +xref: PMID:1146729 {source="Europe PMC"} +xref: PMID:11811542 {source="Europe PMC"} +xref: PMID:14871472 {source="Europe PMC"} +xref: PMID:14988604 {source="Europe PMC"} +xref: PMID:15189696 {source="Europe PMC"} +xref: PMID:15190048 {source="Europe PMC"} +xref: PMID:15213374 {source="Europe PMC"} +xref: PMID:15256801 {source="Europe PMC"} +xref: PMID:15493460 {source="Europe PMC"} +xref: PMID:15753151 {source="Europe PMC"} +xref: PMID:15932790 {source="Europe PMC"} +xref: PMID:16115338 {source="Europe PMC"} +xref: PMID:16336861 {source="Europe PMC"} +xref: PMID:16384840 {source="Europe PMC"} +xref: PMID:16400056 {source="Europe PMC"} +xref: PMID:16481153 {source="Europe PMC"} +xref: PMID:16875031 {source="Europe PMC"} +xref: PMID:17823432 {source="Europe PMC"} +xref: PMID:18582912 {source="Europe PMC"} +xref: PMID:19838939 {source="Europe PMC"} +xref: PMID:22411374 {source="Europe PMC"} +xref: PMID:22513202 {source="Europe PMC"} +xref: PMID:22607470 {source="Europe PMC"} +xref: PMID:22888664 {source="Europe PMC"} +xref: PMID:23429409 {source="Europe PMC"} +xref: PMID:2388136 {source="Europe PMC"} +xref: PMID:23993952 {source="Europe PMC"} +xref: PMID:25501796 {source="Europe PMC"} +xref: PMID:25916693 {source="Europe PMC"} +xref: PMID:28211759 {source="Europe PMC"} +xref: PMID:28506847 {source="Europe PMC"} +xref: PMID:28629117 {source="Europe PMC"} +xref: PMID:30361021 {source="Europe PMC"} +xref: PMID:31136626 {source="Europe PMC"} +xref: PMID:31583056 {source="Europe PMC"} +xref: PMID:31957471 {source="Europe PMC"} +xref: PMID:32065446 {source="Europe PMC"} +xref: PMID:32197490 {source="Europe PMC"} +xref: PMID:32488024 {source="Europe PMC"} +xref: PMID:33352218 {source="Europe PMC"} +xref: PMID:33549947 {source="Europe PMC"} +xref: PMID:6618108 {source="Europe PMC"} +xref: PMID:6875389 {source="Europe PMC"} +xref: PMID:6959572 {source="Europe PMC"} +xref: PMID:8514270 {source="Europe PMC"} +xref: PMID:9537614 {source="Europe PMC"} +xref: PMID:9808643 {source="Europe PMC"} +xref: Reaxys:93072 {source="Reaxys"} +xref: Wikipedia:Gamma-Tocopherol +is_a: CHEBI:27013 ! tocopherol +is_a: CHEBI:33234 ! vitamin E +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77962 ! food antioxidant +relationship: has_role CHEBI:84735 ! algal metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H48O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUEDXNHFTDJVIY-DQCZWYHMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "416.67952" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "416.36543" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" xsd:string + [Term] id: CHEBI:18186 name: tyrosine @@ -35226,6 +37763,60 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "126.95820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.90236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][Se]([O-])=O" xsd:string +[Term] +id: CHEBI:18216 +name: alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine +namespace: chebi_ontology +alt_id: CHEBI:12946 +alt_id: CHEBI:21145 +alt_id: CHEBI:4149 +alt_id: CHEBI:52056 +def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." [] +subset: 3_STAR +synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] +synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG_GLYCAN] +synonym: "alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphing-4-enine" RELATED [ChEBI] +synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI] +synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN] +synonym: "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [KEGG_COMPOUND] +synonym: "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG_COMPOUND] +synonym: "Gal(beta1-3)GalNAc(beta1-4)[Neu5Ac(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI] +synonym: "Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI] +synonym: "ganglioside GM1" RELATED [ChEBI] +synonym: "GM1" RELATED [KEGG_COMPOUND] +synonym: "GM1a" RELATED [KEGG_COMPOUND] +synonym: "monosialo GM1" RELATED [ChEBI] +synonym: "monosialoganglioside-GM1" RELATED [ChEBI] +xref: KEGG:C04911 +xref: KEGG:G00110 +xref: PMID:1371229 {source="Europe PMC"} +xref: PMID:1379980 {source="Europe PMC"} +xref: PMID:15546874 {source="Europe PMC"} +xref: PMID:16341241 {source="Europe PMC"} +xref: PMID:16758576 {source="Europe PMC"} +xref: PMID:19726417 {source="Europe PMC"} +xref: PMID:2457654 {source="Europe PMC"} +xref: PMID:25748038 {source="Europe PMC"} +xref: PMID:25867522 {source="Europe PMC"} +xref: PMID:26050638 {source="Europe PMC"} +xref: PMID:26405107 {source="Europe PMC"} +xref: PMID:28188832 {source="Europe PMC"} +xref: PMID:28416698 {source="Europe PMC"} +xref: PMID:6204642 {source="Europe PMC"} +xref: PMID:7693874 {source="Europe PMC"} +xref: PMID:8857725 {source="Europe PMC"} +xref: Wikipedia:GM1 +is_a: CHEBI:36543 ! sialotetraosylceramide +relationship: has_role CHEBI:59132 ! antigen +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:77709 ! alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C56H96N3O31R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1307.365" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1306.60278" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" xsd:string + [Term] id: CHEBI:18222 name: xylose @@ -36283,6 +38874,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string +[Term] +id: CHEBI:18323 +name: anserine +namespace: chebi_ontology +alt_id: CHEBI:10349 +alt_id: CHEBI:13836 +alt_id: CHEBI:22828 +def: "A dipeptide comprising of beta-alanine and 3-methyl-L-histidine units." [] +subset: 3_STAR +synonym: "Anserine" EXACT [KEGG_COMPOUND] +synonym: "beta-alanyl-3-methyl-L-histidine" RELATED [IUPAC] +synonym: "beta-Alanyl-N(pai)-methyl-L-histidine" RELATED [KEGG_COMPOUND] +synonym: "N(alpha)-(beta-alanyl)-N(pros)-methylhistidine" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:89932 {source="Beilstein"} +xref: CAS:584-85-0 {source="ChemIDplus"} +xref: CAS:584-85-0 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0000194 +xref: KEGG:C01262 +xref: MetaCyc:CPD-401 +xref: PMID:18076890 {source="Europe PMC"} +xref: PMID:22895378 {source="Europe PMC"} +xref: PMID:24211545 {source="Europe PMC"} +xref: Reaxys:89932 {source="Reaxys"} +is_a: CHEBI:22823 ! beta-alanine derivative +is_a: CHEBI:46761 ! dipeptide +relationship: has_role CHEBI:75767 ! animal metabolite +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_tautomer_of CHEBI:58445 ! anserine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYYIAHXIVFADCU-QMMMGPOBSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "240.25920" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.12224" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" xsd:string + [Term] id: CHEBI:183255 name: lysophosphatidylserine 18:1 @@ -37892,6 +40519,44 @@ synonym: "delta-lactone" EXACT [ChEBI] synonym: "delta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone +[Term] +id: CHEBI:189642 +name: alpha-D-glucuronate +namespace: chebi_ontology +def: "A D-glucopyranuronate that has alpha configuration at the anomeric centre." [] +subset: 2_STAR +synonym: "alpha-D-glucuronate" EXACT [UniProt] +is_a: CHEBI:58720 ! D-glucopyranuronate +relationship: is_conjugate_base_of CHEBI:42717 ! alpha-D-glucuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMOLEFTQBMNLQ-WAXACMCWSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "193.132" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.03538" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O" xsd:string + +[Term] +id: CHEBI:189667 +name: 5-methyltetrahydrofolate(2-) +namespace: chebi_ontology +def: "A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(2S)-2-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "5-methyltetrahydrofolic acid dianion" RELATED [ChEBI] +synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamate(2-)" RELATED [ChEBI] +is_a: CHEBI:20612 ! 5-methyltetrahydrofolate +is_a: CHEBI:28965 ! dicarboxylic acid dianion +relationship: has_functional_parent CHEBI:68437 ! 5,6,7,8-tetrahydrofolate(2-) +relationship: is_conjugate_base_of CHEBI:15641 ! 5-methyltetrahydrofolic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H23N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12?,13-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNOVTXRBGFNYRX-ABLWVSNPSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "457.448" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "457.17208" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2" xsd:string + [Term] id: CHEBI:189750 name: Ophthalmate @@ -37973,6 +40638,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "322.388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.18737" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O" xsd:string +[Term] +id: CHEBI:190214 +name: SM(d32:1) +namespace: chebi_ontology +subset: 2_STAR +synonym: "[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-5-enyl] 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [SUBMITTER] +is_a: CHEBI:36700 ! phosphocholines +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H75N2O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h26,28,35-36,40H,6-25,27,29-34H2,1-5H3,(H-,38,41,42,43)/t35-,36+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXSQOUIEMHTUOA-MPQUPPDSSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "674.989" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "674.53628" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O" xsd:string + +[Term] +id: CHEBI:190231 +name: SM(d41:1) +namespace: chebi_ontology +subset: 2_STAR +synonym: "[(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-5-enyl] 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [SUBMITTER] +is_a: CHEBI:36700 ! phosphocholines +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H93N2O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,44-45,49H,6-34,36,38-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTPFQPFJIOUFBQ-YWPUXERESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "801.232" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "800.67713" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O" xsd:string + [Term] id: CHEBI:19024 name: 4-amino-3-hydroxynaphthalene-1-sulfonic acid @@ -38142,6 +40837,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "299.350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.09398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O" xsd:string +[Term] +id: CHEBI:190529 +name: phosphatidylinositol 34:0 +namespace: chebi_ontology +def: "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 34 carbon atoms and no double bonds." [] +subset: 2_STAR +synonym: "phosphatidylinositol(34:0)" RELATED [SUBMITTER] +synonym: "PI 34:0" RELATED [SUBMITTER] +synonym: "PI(34:0)" RELATED [SUBMITTER] +is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol +relationship: is_conjugate_acid_of CHEBI:74232 ! phosphatidylinositol 34:0(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H83O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "839.087" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "838.55713" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string + [Term] id: CHEBI:191197 name: branched-chain keto acid @@ -38984,6 +41696,62 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "173.125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.03352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C([O-])[C@H](NC(=O)C)CC([O-])=O" xsd:string +[Term] +id: CHEBI:195358 +name: 11-cis-retinyl ester +namespace: chebi_ontology +subset: 2_STAR +synonym: "11-cis-retinyl ester" EXACT [UniProt] +is_a: CHEBI:16179 ! retinyl ester +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H29O2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "313.455" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.21676" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(/C=C/C(=C/C=C\\C(=C\\COC(*)=O)\\C)/C)=C(C)CCCC1(C)C" xsd:string + +[Term] +id: CHEBI:195533 +name: PABA/NO +namespace: chebi_ontology +def: "A C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione." [] +subset: 3_STAR +synonym: "5-[(3,3-dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate" RELATED [ChEBI] +synonym: "5-[(3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O(2)-(2,4-dinitro-5-(4-(N-methylamino)benzoyloxy)phenyl) 1-(N,N-dimethylamino)diazen-1-ium-1,2-diolate" RELATED [ChEBI] +synonym: "PABA/NO" EXACT [SUBMITTER] +xref: CAS:875769-11-2 {source="SUBMITTER"} +xref: PMID:15102935 {source="Europe PMC"} +xref: PMID:16288082 {source="Europe PMC"} +xref: PMID:16399394 {source="Europe PMC"} +xref: PMID:16451080 {source="Europe PMC"} +xref: PMID:18060792 {source="Europe PMC"} +xref: PMID:19053760 {source="Europe PMC"} +xref: PMID:19662104 {source="Europe PMC"} +xref: PMID:19773442 {source="Europe PMC"} +xref: PMID:20000791 {source="Europe PMC"} +xref: PMID:20232108 {source="Europe PMC"} +xref: PMID:21455987 {source="Europe PMC"} +xref: PMID:21949595 {source="Europe PMC"} +xref: PMID:22654912 {source="Europe PMC"} +xref: PMID:23617697 {source="Europe PMC"} +xref: PMID:26043946 {source="Europe PMC"} +is_a: CHEBI:27369 ! zwitterion +is_a: CHEBI:35716 ! C-nitro compound +is_a: CHEBI:36054 ! benzoate ester +is_a: CHEBI:37390 ! azoxy compound +is_a: CHEBI:50995 ! secondary amino compound +is_a: CHEBI:72573 ! triazene derivative +relationship: has_role CHEBI:35610 ! antineoplastic agent +relationship: has_role CHEBI:50266 ! prodrug +relationship: has_role CHEBI:68495 ! apoptosis inducer +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16N6O8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DZJYJYAXGBNEMK-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "420.338" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "420.10296" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O" xsd:string + [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate @@ -39018,6 +41786,33 @@ is_a: CHEBI:25223 ! methanesulfonate ester is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:22333 ! alkylating agent +[Term] +id: CHEBI:197331 +name: UDP-D-glucuronic acid +namespace: chebi_ontology +def: "A UDP-sugar having D-glucopyranuronic acid as the sugar component." [] +subset: 3_STAR +synonym: "UDP-GlcA" RELATED [ChEBI] +synonym: "UDP-glucuronic acid" RELATED [ChEBI] +synonym: "UDPGA" RELATED [ChEBI] +synonym: "uridine diphosphate glucuronic acid" RELATED [ChEBI] +synonym: "uridine-5'-diphosphoglucuronic acid" RELATED [ChEBI] +xref: PMID:27834878 {source="Europe PMC"} +xref: PMID:35043627 {source="Europe PMC"} +xref: PMID:4333589 {source="Europe PMC"} +xref: PMID:4373069 {source="Europe PMC"} +xref: PMID:4393018 {source="Europe PMC"} +xref: PMID:5737946 {source="Europe PMC"} +is_a: CHEBI:17297 ! UDP-sugar +relationship: has_functional_parent CHEBI:47952 ! D-glucopyranuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H22N2O18P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDYANYHVCAPMJV-MCYVOLKRSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "580.285" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.03429" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O" xsd:string + [Term] id: CHEBI:197449 name: NMR solvent @@ -39423,6 +42218,57 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "455.46500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "455.05694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" xsd:string +[Term] +id: CHEBI:20502 +name: 5,10-methylenetetrahydrofolic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:72305 {source="Beilstein"} +is_a: CHEBI:22702 ! benzamides +is_a: CHEBI:25297 ! methylenetetrahydrofolic acid +relationship: is_conjugate_acid_of CHEBI:12071 ! 5,10-methylenetetrahydrofolate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H23N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYNUQALWYRSVHF-ABLWVSNPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "457.44020" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "457.17098" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" xsd:string + +[Term] +id: CHEBI:20506 +name: 5,6,7,8-tetrahydrofolic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "(6S)-Tetrahydrofolate" RELATED [KEGG_COMPOUND] +synonym: "(6S)-Tetrahydrofolic acid" RELATED [KEGG_COMPOUND] +synonym: "(6S)-THFA" RELATED [KEGG_COMPOUND] +synonym: "5,6,7,8-Tetrahydrofolate" RELATED [KEGG_COMPOUND] +synonym: "5,6,7,8-tetrahydrofolic acid" EXACT [ChemIDplus] +synonym: "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "tetrahydrofolate" RELATED [ChEBI] +synonym: "Tetrahydrofolic acid" RELATED [KEGG_COMPOUND] +synonym: "tetrahydrofolic acid" RELATED [ChemIDplus] +synonym: "THF" RELATED [ChEBI] +synonym: "THF" RELATED [KEGG_COMPOUND] +xref: Beilstein:101189 {source="Beilstein"} +xref: CAS:135-16-0 {source="ChemIDplus"} +xref: CAS:135-16-0 {source="KEGG COMPOUND"} +xref: DrugBank:DB00116 +xref: KEGG:C00101 +xref: KNApSAcK:C00007249 +is_a: CHEBI:26907 ! tetrahydrofolic acid +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_acid_of CHEBI:68437 ! 5,6,7,8-tetrahydrofolate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H23N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MSTNYGQPCMXVAQ-KIYNQFGBSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "445.42950" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "445.17098" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" xsd:string + [Term] id: CHEBI:20552 name: 5-bromouracil @@ -39665,6 +42511,17 @@ synonym: "C-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound is_a: CHEBI:63299 ! carbohydrate derivative +[Term] +id: CHEBI:20878 +name: CMP-sugar +namespace: chebi_ontology +def: "A pyrimidine nucleotide-sugar having CMP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] +subset: 3_STAR +synonym: "CMP-sugar" EXACT [ChEBI] +synonym: "CMP-sugars" RELATED [ChEBI] +is_a: CHEBI:61109 ! pyrimidine nucleotide-sugar +relationship: has_functional_parent CHEBI:17361 ! cytidine 5'-monophosphate + [Term] id: CHEBI:20891 name: (R)-4'-phosphopantothenate(2-) @@ -39820,6 +42677,36 @@ synonym: "ribose diphosphate" EXACT [ChEBI] synonym: "ribose diphosphates" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate +[Term] +id: CHEBI:21167 +name: GDP-hexose +namespace: chebi_ontology +def: "A GDP-sugar in which the sugar component is a hexosyl residue." [] +subset: 3_STAR +synonym: "GDP-hexose" EXACT [ChEBI] +synonym: "GDP-hexoses" RELATED [ChEBI] +is_a: CHEBI:21169 ! GDP-sugar + +[Term] +id: CHEBI:21168 +name: GDP-mannose +namespace: chebi_ontology +subset: 3_STAR +synonym: "GDP-mannoses" RELATED [ChEBI] +is_a: CHEBI:21167 ! GDP-hexose +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite + +[Term] +id: CHEBI:21169 +name: GDP-sugar +namespace: chebi_ontology +subset: 3_STAR +synonym: "GDP-sugar" EXACT [ChEBI] +synonym: "GDP-sugars" RELATED [ChEBI] +is_a: CHEBI:64711 ! purine nucleotide-sugar +relationship: has_functional_parent CHEBI:17552 ! GDP + [Term] id: CHEBI:21183 name: ICR-170 @@ -40225,6 +43112,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "152.17822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.01567" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Sc1ncnc2nc[nH]c12" xsd:string +[Term] +id: CHEBI:22099 +name: UDP-D-galactosamine +namespace: chebi_ontology +subset: 3_STAR +synonym: "Udp galactosamine" RELATED [ChemIDplus] +synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus] +synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "Uridine 5'-diphosphogalactosamine" RELATED [ChemIDplus] +synonym: "Uridine diphosphate galactosamine" RELATED [ChEBI] +synonym: "Uridine diphosphate galactosamine" RELATED [ChemIDplus] +xref: CAS:17479-06-0 {source="ChemIDplus"} +is_a: CHEBI:16846 ! UDP-alpha-D-galactosamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H25N3O16P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYKLRRKFBPBYEI-KIARSPAKSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "565.31714" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "565.07101" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:22102 name: UDP-D-glucosamine @@ -42281,6 +45189,14 @@ namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator +[Term] +id: CHEBI:231086 +name: Octadec-9-enoic acid anion +namespace: chebi_ontology +subset: 2_STAR +is_a: CHEBI:57560 ! long-chain fatty acid anion +relationship: is_conjugate_base_of CHEBI:27997 ! elaidic acid + [Term] id: CHEBI:23114 name: chloride salt @@ -44332,6 +47248,39 @@ subset: 3_STAR synonym: "glucosyl groups" RELATED [ChEBI] is_a: CHEBI:24403 ! glycosyl group +[Term] +id: CHEBI:24297 +name: glucuronate +namespace: chebi_ontology +subset: 3_STAR +synonym: "gluconuronate" RELATED [ChEBI] +synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:33903 ! glucuronates +relationship: is_conjugate_base_of CHEBI:24298 ! glucuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "193.132" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.03483" xsd:string + +[Term] +id: CHEBI:24298 +name: glucuronic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Glucuronsaeure" RELATED [ChEBI] +synonym: "Glukuronsaeure" RELATED [ChEBI] +xref: PMID:24617284 {source="Europe PMC"} +xref: PMID:24879518 {source="Europe PMC"} +is_a: CHEBI:33886 ! glucuronic acids +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:24297 ! glucuronate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "194.140" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string + [Term] id: CHEBI:24315 name: glutamic acid derivative @@ -44999,6 +47948,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:stri property_value: http://purl.obolibrary.org/obo/chebi/mass "260.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +[Term] +id: CHEBI:24591 +name: hexuronate +namespace: chebi_ontology +alt_id: CHEBI:60934 +def: "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid." [] +subset: 3_STAR +synonym: "hexuronate" EXACT [ChEBI] +synonym: "hexuronates" RELATED [ChEBI] +synonym: "hexuronide" RELATED [ChEBI] +synonym: "hexuronides" RELATED [ChEBI] +is_a: CHEBI:33549 ! uronate +relationship: is_conjugate_base_of CHEBI:24592 ! hexuronic acid + +[Term] +id: CHEBI:24592 +name: hexuronic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "hexuronic acid" EXACT [ChEBI] +synonym: "hexuronic acids" RELATED [ChEBI] +is_a: CHEBI:27252 ! uronic acid +relationship: is_conjugate_acid_of CHEBI:24591 ! hexuronate + [Term] id: CHEBI:24599 name: histidine derivative @@ -46125,6 +49098,79 @@ is_a: CHEBI:36757 ! farnesane sesquiterpenoid relationship: has_role CHEBI:24621 ! hormone relationship: has_role CHEBI:75767 ! animal metabolite +[Term] +id: CHEBI:2495 +name: adrenosterone +namespace: chebi_ontology +def: "A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17." [] +subset: 3_STAR +synonym: "11-Keto-androstenedione" RELATED [ChemIDplus] +synonym: "11-ketoandrostenedione" RELATED [ChEBI] +synonym: "11-OXO" RELATED [ChemIDplus] +synonym: "11-oxoandrost-4-ene-3,17-dione" RELATED [MetaCyc] +synonym: "11-oxoandrostenedione" RELATED [ChEBI] +synonym: "11-Oxy-4-androstenedione" RELATED [ChemIDplus] +synonym: "4-Androsten-3,11,17-trione" RELATED [NIST_Chemistry_WebBook] +synonym: "Andrenosterone" RELATED [ChemIDplus] +synonym: "androst-4-ene-3,11,17-trione" EXACT IUPAC_NAME [IUPAC] +synonym: "androst-4-ene-3,11,17-trione" RELATED [UniProt] +synonym: "NSC 12166" RELATED [ChemIDplus] +synonym: "Reichstein's substance G" RELATED [ChemIDplus] +xref: CAS:382-45-6 {source="NIST Chemistry WebBook"} +xref: CAS:382-45-6 {source="ChemIDplus"} +xref: CAS:382-45-6 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0006772 +xref: KEGG:C05285 +xref: MetaCyc:CPD-18926 +xref: PMID:10469997 {source="Europe PMC"} +xref: PMID:12434991 {source="Europe PMC"} +xref: PMID:12460593 {source="Europe PMC"} +xref: PMID:13061495 {source="Europe PMC"} +xref: PMID:13414169 {source="Europe PMC"} +xref: PMID:14288792 {source="Europe PMC"} +xref: PMID:14297229 {source="Europe PMC"} +xref: PMID:14308712 {source="Europe PMC"} +xref: PMID:16216911 {source="Europe PMC"} +xref: PMID:17360211 {source="Europe PMC"} +xref: PMID:17889091 {source="Europe PMC"} +xref: PMID:20355175 {source="Europe PMC"} +xref: PMID:2295425 {source="Europe PMC"} +xref: PMID:22987608 {source="Europe PMC"} +xref: PMID:23685396 {source="Europe PMC"} +xref: PMID:25435279 {source="Europe PMC"} +xref: PMID:25917864 {source="Europe PMC"} +xref: PMID:26478560 {source="Europe PMC"} +xref: PMID:26865584 {source="Europe PMC"} +xref: PMID:27154751 {source="Europe PMC"} +xref: PMID:27889993 {source="Europe PMC"} +xref: PMID:27901631 {source="Europe PMC"} +xref: PMID:28234803 {source="Europe PMC"} +xref: PMID:28472487 {source="Europe PMC"} +xref: PMID:4243440 {source="Europe PMC"} +xref: PMID:5215809 {source="Europe PMC"} +xref: PMID:5764541 {source="Europe PMC"} +xref: PMID:5870893 {source="Europe PMC"} +xref: PMID:6057562 {source="Europe PMC"} +xref: PMID:7927284 {source="Europe PMC"} +xref: PMID:955389 {source="Europe PMC"} +xref: Reaxys:3036825 {source="Reaxys"} +is_a: CHEBI:19168 ! 17-oxo steroid +is_a: CHEBI:47787 ! 11-oxo steroid +is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid +is_a: CHEBI:50402 ! androstanoid +relationship: has_parent_hydride CHEBI:35509 ! androstane +relationship: has_role CHEBI:137626 ! EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor +relationship: has_role CHEBI:50113 ! androgen +relationship: has_role CHEBI:76507 ! marine metabolite +relationship: has_role CHEBI:84087 ! human urinary metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H24O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RZRPTBIGEANTGU-IRIMSJTPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.393" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.17254" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]" xsd:string + [Term] id: CHEBI:24951 name: kanamycins @@ -46398,6 +49444,21 @@ namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26932 ! tetrapyrrole +[Term] +id: CHEBI:25048 +name: linolenic acid +namespace: chebi_ontology +def: "A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins." [] +subset: 3_STAR +synonym: "C18:3" RELATED [ChEBI] +synonym: "linolenic acids" RELATED [ChEBI] +synonym: "Linolensaeure" RELATED [ChEBI] +is_a: CHEBI:25633 ! octadecatrienoic acid +is_a: CHEBI:59202 ! straight-chain fatty acid +is_a: CHEBI:59549 ! essential fatty acid +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: is_conjugate_acid_of CHEBI:133790 ! linolenate + [Term] id: CHEBI:25061 name: lipopeptide antibiotic @@ -47025,6 +50086,15 @@ subset: 3_STAR synonym: "methylbenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids +[Term] +id: CHEBI:25297 +name: methylenetetrahydrofolic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "methylenetetrahydrofolate" RELATED [ChEBI] +synonym: "methylenetetrahydrofolates" RELATED [ChEBI] +is_a: CHEBI:26907 ! tetrahydrofolic acid + [Term] id: CHEBI:25322 name: methylmercury compound @@ -48128,6 +51198,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "283.470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "283.26425" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCCCC)CCCCCCC(=O)[O-]" xsd:string +[Term] +id: CHEBI:25633 +name: octadecatrienoic acid +namespace: chebi_ontology +def: "Any trienoic fatty acid having eighteen carbons." [] +subset: 3_STAR +synonym: "18:3" RELATED [ChEBI] +synonym: "C18:3" RELATED [ChEBI] +synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Octadecatriensaeure" RELATED [ChEBI] +is_a: CHEBI:132502 ! fatty acid 18:3 +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:36434 ! octadecatrienoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "278.430" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string + [Term] id: CHEBI:25634 name: octadecenoic acid @@ -50484,6 +53573,15 @@ synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate +[Term] +id: CHEBI:26444 +name: pyrimidine ribonucleoside triphosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "pyrimidine ribonucleoside triphosphates" RELATED [ChEBI] +is_a: CHEBI:17972 ! ribonucleoside triphosphate +is_a: CHEBI:26439 ! pyrimidine nucleoside triphosphate + [Term] id: CHEBI:26446 name: pyrimidine ribonucleotide @@ -50885,6 +53983,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "128.97408" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.91692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[Se](O)=O" xsd:string +[Term] +id: CHEBI:26643 +name: aldehydic acid +namespace: chebi_ontology +def: "A monocarboxylic acid derived from any dicarboxylic acid that has a retained name by the formal reduction of one of the carboxy groups to a formyl group. The resulting structure, also known as a semialdehyde, may be named by replacing the ending '...ic acid' of the retained name of the dicarboxylic acid by the ending '...aldehydic acid'. Aldehydic acids therefore contain one carboxy group and one aldehyde group." [] +subset: 3_STAR +synonym: "aldehydic acids" RELATED [ChEBI] +synonym: "semi-aldehyde" RELATED [ChEBI] +synonym: "semi-aldehydes" RELATED [ChEBI] +synonym: "Semialdehyd" RELATED [ChEBI] +synonym: "semialdehyde" RELATED [ChEBI] +synonym: "semialdehydes" RELATED [ChEBI] +is_a: CHEBI:17478 ! aldehyde +is_a: CHEBI:25384 ! monocarboxylic acid +relationship: is_conjugate_acid_of CHEBI:71944 ! aldehydic acid anion + [Term] id: CHEBI:26645 name: semiochemical @@ -52804,6 +55918,19 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1c[nH]cn1)C(O)=O" xsd:string +[Term] +id: CHEBI:27252 +name: uronic acid +namespace: chebi_ontology +def: "A carbohydrate acid formally derived by oxidation to a carboxy group of the terminal -CH2OH group of any aldose or ketose." [] +subset: 3_STAR +synonym: "uronic acid" EXACT [ChEBI] +synonym: "uronic acids" RELATED [ChEBI] +is_a: CHEBI:25384 ! monocarboxylic acid +is_a: CHEBI:33720 ! carbohydrate acid +is_a: CHEBI:35381 ! monosaccharide +relationship: is_conjugate_acid_of CHEBI:33549 ! uronate + [Term] id: CHEBI:27266 name: valine @@ -53414,6 +56541,65 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "106.16500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(C)cc1" xsd:string +[Term] +id: CHEBI:27432 +name: alpha-linolenic acid +namespace: chebi_ontology +alt_id: CHEBI:10298 +alt_id: CHEBI:22462 +alt_id: CHEBI:43891 +def: "A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect." [] +subset: 3_STAR +synonym: "(9,12,15)-linolenic acid" RELATED [CBN] +synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] +synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] +synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus] +synonym: "ALA" RELATED [ChEBI] +synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "ALPHA-LINOLENIC ACID" EXACT [PDBeChem] +synonym: "alpha-Linolenic acid" EXACT [KEGG_COMPOUND] +synonym: "alpha-linolenic acid" EXACT [NIST_Chemistry_WebBook] +synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus] +synonym: "linolenic acid" RELATED [ChEBI] +xref: Beilstein:1727693 {source="Beilstein"} +xref: CAS:463-40-1 {source="ChemIDplus"} +xref: CAS:463-40-1 {source="NIST Chemistry WebBook"} +xref: CAS:463-40-1 {source="KEGG COMPOUND"} +xref: Drug_Central:4618 {source="DrugCentral"} +xref: DrugBank:DB00132 +xref: Gmelin:57558 {source="Gmelin"} +xref: HMDB:HMDB0001388 +xref: KEGG:C06427 +xref: KNApSAcK:C00007247 +xref: LIPID_MAPS_instance:LMFA01030152 {source="LIPID MAPS"} +xref: MetaCyc:LINOLENIC_ACID +xref: PDBeChem:LNL +xref: PMID:10232625 {source="Europe PMC"} +xref: PMID:11304127 {source="Europe PMC"} +xref: PMID:19269799 {source="Europe PMC"} +xref: PMID:24320056 {source="Europe PMC"} +xref: PMID:24639012 {source="Europe PMC"} +xref: PMID:24855655 {source="Europe PMC"} +xref: Reaxys:1727693 {source="Reaxys"} +xref: Wikipedia:Alpha-Linolenic_acid +is_a: CHEBI:25048 ! linolenic acid +is_a: CHEBI:25681 ! omega-3 fatty acid +relationship: has_role CHEBI:27027 ! micronutrient +relationship: has_role CHEBI:50733 ! nutraceutical +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:32387 ! alpha-linolenate +relationship: is_conjugate_acid_of CHEBI:528881 ! (9Z,12Z,15Z)-octadeca-9,12,15-trienoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTOSIQBPPRVQHS-PDBXOOCHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "278.42960" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" xsd:string + [Term] id: CHEBI:27452 name: styrene @@ -56048,6 +59234,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "399.443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.16819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O" xsd:string +[Term] +id: CHEBI:27889 +name: lead(0) +namespace: chebi_ontology +alt_id: CHEBI:6397 +subset: 3_STAR +synonym: "Lead" RELATED [KEGG_COMPOUND] +synonym: "lead" EXACT IUPAC_NAME [IUPAC] +synonym: "lead metal" RELATED [ChemIDplus] +synonym: "lead(0)" EXACT [IUPAC] +synonym: "Pb" RELATED [KEGG_COMPOUND] +synonym: "Pb(0)" RELATED [ChEBI] +synonym: "Pbn" RELATED [IUPAC] +xref: CAS:7439-92-1 {source="ChemIDplus"} +xref: CAS:7439-92-1 {source="KEGG COMPOUND"} +xref: CAS:7439-92-1 {source="NIST Chemistry WebBook"} +xref: KEGG:C06696 +xref: Wikipedia:Lead +is_a: CHEBI:37193 ! elemental lead +relationship: has_role CHEBI:50910 ! neurotoxin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "Pb" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pb" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WABPQHHGFIMREM-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "207.20000" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.97665" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Pb]" xsd:string + [Term] id: CHEBI:27897 name: tryptophan @@ -56755,6 +59969,60 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "103.12134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#Cc1ccccc1" xsd:string +[Term] +id: CHEBI:27997 +name: elaidic acid +namespace: chebi_ontology +alt_id: CHEBI:10546 +alt_id: CHEBI:23903 +alt_id: CHEBI:42209 +def: "A 9-octadecenoic acid and the trans-isomer of oleic acid." [] +subset: 3_STAR +synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(9E)-Octadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(E)-Oleic acid" RELATED [KEGG_COMPOUND] +synonym: "9-OCTADECENOIC ACID" RELATED [PDBeChem] +synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG_COMPOUND] +synonym: "9-trans-Octadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "Acide elaidique" RELATED [KEGG_COMPOUND] +synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "Elaidic acid" EXACT [KEGG_COMPOUND] +synonym: "Elaidinsaeure" RELATED [ChEBI] +synonym: "Elaidinsaure" RELATED [KEGG_COMPOUND] +synonym: "trans-9-Octadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus] +synonym: "trans-Elaidic acid" RELATED [KEGG_COMPOUND] +synonym: "trans-Oleic acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:1726543 {source="Beilstein"} +xref: CAS:112-79-8 {source="KEGG COMPOUND"} +xref: CAS:112-79-8 {source="ChemIDplus"} +xref: CAS:112-79-8 {source="NIST Chemistry WebBook"} +xref: Gmelin:171874 {source="Gmelin"} +xref: HMDB:HMDB0000573 +xref: KEGG:C01712 +xref: LIPID_MAPS_instance:LMFA01030073 {source="LIPID MAPS"} +xref: PDBeChem:ELA +xref: PMID:10342226 {source="Europe PMC"} +xref: PMID:23601386 {source="Europe PMC"} +xref: PMID:24800387 {source="Europe PMC"} +xref: PMID:8018112 {source="Europe PMC"} +xref: PMID:881948 {source="Europe PMC"} +xref: Reaxys:1726543 {source="Reaxys"} +xref: Wikipedia:Elaidic_acid +is_a: CHEBI:36021 ! octadec-9-enoic acid +relationship: has_parent_hydride CHEBI:37607 ! trans-octadec-9-ene +relationship: has_role CHEBI:78295 ! food component +relationship: is_conjugate_acid_of CHEBI:231086 ! Octadec-9-enoic acid anion +relationship: is_conjugate_acid_of CHEBI:30825 ! elaidate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-MDZDMXLPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46140" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" xsd:string + [Term] id: CHEBI:27998 name: tungsten @@ -60178,6 +63446,61 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "30.97376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.97376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[P]" xsd:string +[Term] +id: CHEBI:28661 +name: gamma-linolenic acid +namespace: chebi_ontology +alt_id: CHEBI:10573 +alt_id: CHEBI:24197 +def: "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12." [] +subset: 3_STAR +synonym: "(6,9,12)-linolenic acid" RELATED [CBN] +synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] +synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus] +synonym: "18:3 (n-6)" RELATED [ChEBI] +synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG_COMPOUND] +synonym: "6-cis,9-cis,12-cis-octadecatrienoic acid" RELATED [ChEBI] +synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI] +synonym: "C18:3 (n-6)" RELATED [ChEBI] +synonym: "C18:3, n-6,9,12 all-cis" RELATED [ChEBI] +synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI] +synonym: "gamma-Linolenic acid" EXACT [KEGG_COMPOUND] +synonym: "gamma-Linolensaeure" RELATED [ChEBI] +synonym: "gamoleic acid" RELATED [ChEBI] +synonym: "Gamolenic acid" RELATED [KEGG_COMPOUND] +synonym: "gamolenic acid" RELATED [ChemIDplus] +synonym: "GLA" RELATED [ChEBI] +synonym: "Octadeca-6,9,12-triensaeure" RELATED [ChEBI] +xref: Beilstein:1712253 {source="Beilstein"} +xref: CAS:506-26-3 {source="NIST Chemistry WebBook"} +xref: CAS:506-26-3 {source="KEGG COMPOUND"} +xref: Drug_Central:1276 {source="DrugCentral"} +xref: HMDB:HMDB0003073 +xref: KEGG:C06426 +xref: KEGG:D07213 +xref: KNApSAcK:C00001226 +xref: LIPID_MAPS_instance:LMFA01030141 {source="LIPID MAPS"} +xref: MetaCyc:CPD-8117 +xref: PMID:11385052 {source="Europe PMC"} +xref: PMID:24435467 {source="Europe PMC"} +xref: PMID:9732298 {source="Europe PMC"} +xref: Reaxys:1712253 {source="Reaxys"} +xref: Wikipedia:Gamma-Linolenic_acid +is_a: CHEBI:25048 ! linolenic acid +is_a: CHEBI:36009 ! omega-6 fatty acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:32391 ! gamma-linolenate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCCETWTMQHEPK-QNEBEIHSSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "278.42960" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.22458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" xsd:string + [Term] id: CHEBI:28669 name: bacitracin @@ -61220,6 +64543,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO6" xsd:stri property_value: http://purl.obolibrary.org/obo/chebi/mass "221.208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string +[Term] +id: CHEBI:28803 +name: pyridoxine 5'-phosphate +namespace: chebi_ontology +alt_id: CHEBI:26430 +alt_id: CHEBI:45202 +alt_id: CHEBI:8672 +subset: 3_STAR +synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "pyridoxine 5'-(dihydrogen phosphate)" RELATED [ChEBI] +synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG_COMPOUND] +synonym: "Pyridoxine 5-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Pyridoxine phosphate" RELATED [KEGG_COMPOUND] +synonym: "PYRIDOXINE-5'-PHOSPHATE" RELATED [PDBeChem] +synonym: "Pyridoxol 5'-phosphate" RELATED [KEGG_COMPOUND] +synonym: "pyridoxol 5-phosphate" RELATED [ChemIDplus] +synonym: "pyridoxyl-5-phosphate" RELATED [ChemIDplus] +xref: Beilstein:233737 {source="Beilstein"} +xref: CAS:447-05-2 {source="KEGG COMPOUND"} +xref: DrugBank:DB02209 +xref: KEGG:C00627 +xref: KNApSAcK:C00007505 +xref: PDBeChem:PXP +is_a: CHEBI:36970 ! vitamin B6 phosphate +relationship: has_functional_parent CHEBI:16709 ! pyridoxine +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:58589 ! pyridoxine 5'-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHOMFKWHIQZTHY-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "249.15778" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.04022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(COP(O)(O)=O)c(CO)c1O" xsd:string + [Term] id: CHEBI:28805 name: cis-1,2-dichloroethene @@ -64490,6 +67849,71 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "257.37066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.17796" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" xsd:string +[Term] +id: CHEBI:29169 +name: tRNA(Leu) +namespace: chebi_ontology +alt_id: CHEBI:10684 +alt_id: CHEBI:15180 +subset: 3_STAR +synonym: "leucine tRNA" RELATED [JCBN] +synonym: "transfer RNA-Leu" RELATED [ChEBI] +synonym: "tRNA(Leu)" EXACT [KEGG_COMPOUND] +xref: KEGG:C01645 +is_a: CHEBI:17843 ! transfer RNA +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H21N5O10PR(C5H8O6PR)n" xsd:string + +[Term] +id: CHEBI:29176 +name: tRNA(Gly) +namespace: chebi_ontology +alt_id: CHEBI:10681 +alt_id: CHEBI:15177 +subset: 3_STAR +synonym: "glycine tRNA" RELATED [JCBN] +synonym: "transfer RNA-Gly" RELATED [ChEBI] +synonym: "tRNA(Gly)" EXACT [KEGG_COMPOUND] +xref: KEGG:C01642 +is_a: CHEBI:17843 ! transfer RNA +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17O10PR2(C5H8O6PR)n" xsd:string + +[Term] +id: CHEBI:29181 +name: tRNA(Trp) +namespace: chebi_ontology +alt_id: CHEBI:10691 +alt_id: CHEBI:15188 +subset: 3_STAR +synonym: "transfer RNA-Trp" RELATED [ChEBI] +synonym: "tRNA(Trp)" EXACT [KEGG_COMPOUND] +synonym: "tryptophan tRNA" RELATED [ChEBI] +xref: KEGG:C01652 +is_a: CHEBI:17843 ! transfer RNA +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H21N5O10PR(C5H8O6PR)n" xsd:string + +[Term] +id: CHEBI:29185 +name: tRNA(Lys) +namespace: chebi_ontology +alt_id: CHEBI:10685 +alt_id: CHEBI:15181 +subset: 3_STAR +synonym: "lysine tRNA" RELATED [JCBN] +synonym: "transfer RNA-Lys" RELATED [ChEBI] +synonym: "tRNA(Lys)" EXACT [KEGG_COMPOUND] +xref: KEGG:C01646 +is_a: CHEBI:17843 ! transfer RNA +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17O10PR2(C5H8O6PR)n" xsd:string + [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) @@ -70742,6 +74166,106 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "281.45342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.24860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" xsd:string +[Term] +id: CHEBI:30825 +name: elaidate +namespace: chebi_ontology +def: "A long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function." [] +subset: 3_STAR +synonym: "(9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(9E)-octadecenoate" RELATED [UniProt] +synonym: "9-trans-octadecenoate" RELATED [ChEBI] +synonym: "Delta(9)-trans-octadecenoate" RELATED [ChEBI] +synonym: "trans-9-octadecenoate" RELATED [ChEBI] +synonym: "trans-Delta(9)-octadecenoate" RELATED [ChEBI] +xref: Beilstein:1913149 {source="Beilstein"} +xref: Gmelin:344068 {source="Gmelin"} +xref: Reaxys:1913149 {source="Reaxys"} +is_a: CHEBI:57560 ! long-chain fatty acid anion +relationship: is_conjugate_base_of CHEBI:27997 ! elaidic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H33O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-MDZDMXLPSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "281.45342" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.24860" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O" xsd:string + +[Term] +id: CHEBI:30830 +name: 4-hydroxybutyric acid +namespace: chebi_ontology +alt_id: CHEBI:1860 +alt_id: CHEBI:20402 +alt_id: CHEBI:386065 +def: "A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group." [] +subset: 3_STAR +synonym: "3-carboxypropoxy acid" RELATED [ChEBI] +synonym: "4-hydroxy-butyric acid" RELATED [LIPID_MAPS] +synonym: "4-Hydroxyalkanoic acid" RELATED [KEGG_COMPOUND] +synonym: "4-Hydroxybutanoate" RELATED [KEGG_COMPOUND] +synonym: "4-Hydroxybutanoic acid" RELATED [KEGG_COMPOUND] +synonym: "4-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "4-Hydroxybutyric acid" EXACT [KEGG_COMPOUND] +synonym: "4-Hydroxycarboxylic acid" RELATED [KEGG_COMPOUND] +synonym: "Gamma Hydroxybutyric Acid" RELATED [DrugBank] +synonym: "gamma-Hydroxybutyric acid" RELATED [DrugBank] +synonym: "gamma-hydroxybutyric acid" RELATED [ChEBI] +synonym: "GHB" RELATED [DrugBank] +synonym: "oxy-n-butyric acid" RELATED [ChEBI] +synonym: "Xyrem" RELATED [DrugBank] +xref: Beilstein:1720582 {source="Beilstein"} +xref: CAS:591-81-1 {source="DrugBank"} +xref: CAS:591-81-1 {source="NIST Chemistry WebBook"} +xref: CAS:591-81-1 {source="ChemIDplus"} +xref: CAS:591-81-1 {source="KEGG COMPOUND"} +xref: DrugBank:DB01440 +xref: KEGG:C00989 +xref: KEGG:C01991 +xref: LIPID_MAPS_instance:LMFA01050006 {source="LIPID MAPS"} +xref: PMID:15927467 {source="ChEMBL"} +xref: PMID:3361576 {source="ChEMBL"} +xref: Reaxys:1720582 {source="Reaxys"} +xref: Wikipedia:Oxybate +is_a: CHEBI:24684 ! hydroxybutyric acid +is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid +relationship: has_functional_parent CHEBI:30772 ! butyric acid +relationship: has_role CHEBI:35717 ! sedative +relationship: has_role CHEBI:38869 ! general anaesthetic +relationship: has_role CHEBI:50910 ! neurotoxin +relationship: has_role CHEBI:53353 ! GHB receptor agonist +relationship: is_conjugate_base_of CHEBI:16724 ! 4-hydroxybutyrate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SJZRECIVHVDYJC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "104.10452" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.04734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCCC(O)=O" xsd:string + +[Term] +id: CHEBI:30835 +name: 2-methylcitric acid +namespace: chebi_ontology +alt_id: CHEBI:1203 +alt_id: CHEBI:19696 +subset: 3_STAR +synonym: "2-hydroxy-1,2,3-butanetricarboxylic acid" RELATED [ChemIDplus] +synonym: "2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-C-carboxy-2,4-dideoxy-2-methylpentaric acid" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:1794854 {source="Beilstein"} +xref: CAS:6061-96-7 {source="ChemIDplus"} +is_a: CHEBI:27093 ! tricarboxylic acid +relationship: has_functional_parent CHEBI:30769 ! citric acid +relationship: is_conjugate_acid_of CHEBI:15598 ! 2-methylcitrate(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNOXCRMFGMSKIJ-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "206.15010" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.04265" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:30839 name: orotate @@ -70887,6 +74411,46 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[*]" xsd:string +[Term] +id: CHEBI:30887 +name: isocitric acid +namespace: chebi_ontology +alt_id: CHEBI:24886 +alt_id: CHEBI:5998 +def: "A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group." [] +subset: 3_STAR +synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [KEGG_COMPOUND] +synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "1-Hydroxytricarballylic acid" RELATED [KEGG_COMPOUND] +synonym: "3-carboxy-2,3-dideoxypentaric acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Isocitric acid" EXACT [KEGG_COMPOUND] +xref: Beilstein:1727945 {source="Beilstein"} +xref: CAS:320-77-4 {source="KEGG COMPOUND"} +xref: CAS:320-77-4 {source="ChemIDplus"} +xref: DrugBank:DB01727 +xref: ECMDB:ECMDB04088 +xref: HMDB:HMDB0000193 +xref: KEGG:C00311 +xref: KNApSAcK:C00001188 +xref: MetaCyc:Isocitrate +xref: PMID:17439666 {source="Europe PMC"} +xref: PMID:23989918 {source="Europe PMC"} +xref: PMID:24702026 {source="Europe PMC"} +xref: Reaxys:1727945 {source="Reaxys"} +xref: Wikipedia:Isocitric_acid +xref: YMDB:YMDB00026 +is_a: CHEBI:27093 ! tricarboxylic acid +is_a: CHEBI:35681 ! secondary alcohol +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_acid_of CHEBI:36454 ! isocitrate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBLHEXUDAPZAU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "192.12352" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "192.02700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(CC(O)=O)C(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:30898 name: naphthalene-2,7-disulfonic acid @@ -71333,6 +74897,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "248.27936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" xsd:string +[Term] +id: CHEBI:30959 +name: 4-pyridoxate +namespace: chebi_ontology +alt_id: CHEBI:12043 +alt_id: CHEBI:20473 +def: "A pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group." [] +subset: 3_STAR +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate" RELATED [ChEBI] +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI] +synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "4-pyridoxate" EXACT [UniProt] +synonym: "4-pyridoxinate" RELATED [ChEBI] +synonym: "4-pyridoxylate" RELATED [ChEBI] +xref: MetaCyc:CPD-1112 +xref: PMID:31442449 {source="Europe PMC"} +xref: PMID:31989305 {source="Europe PMC"} +is_a: CHEBI:132948 ! pyridoxate +is_a: CHEBI:27306 ! vitamin B6 +relationship: has_functional_parent CHEBI:38186 ! isonicotinate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17405 ! 4-pyridoxic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HXACOUQIXZGNBF-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "182.15346" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.04588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(CO)c(C([O-])=O)c1O" xsd:string + [Term] id: CHEBI:30965 name: oxetane @@ -73236,6 +76830,124 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "253.40026" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.21730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC\\C=C/CCCCCCCC([O-])=O" xsd:string +[Term] +id: CHEBI:32387 +name: alpha-linolenate +namespace: chebi_ontology +def: "A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group." [] +subset: 3_STAR +synonym: "(9,12,15)-linolenate" RELATED [CBN] +synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(9Z,12Z,15Z)-octadecatrienoate" RELATED [UniProt] +synonym: "all-cis--9,12,15-octadecatrienoate" RELATED [ChEBI] +synonym: "cis,cis,cis-9,12,15-octadecatrienoate" RELATED [ChEBI] +synonym: "linolenate" RELATED [ChemIDplus] +xref: Gmelin:377245 {source="Gmelin"} +is_a: CHEBI:133790 ! linolenate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:27432 ! alpha-linolenic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTOSIQBPPRVQHS-PDBXOOCHSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "277.42166" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "277.21730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" xsd:string + +[Term] +id: CHEBI:32389 +name: all-cis-octadeca-6,9,12,15-tetraenoic acid +namespace: chebi_ontology +def: "An octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils." [] +subset: 3_STAR +synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid" RELATED [KEGG_COMPOUND] +synonym: "6,9,12,15-Octadecatetraenoic acid" RELATED [KEGG_COMPOUND] +synonym: "SDA" RELATED [ChEBI] +synonym: "stearidonic acid" RELATED [ChEBI] +xref: Beilstein:1712973 {source="Beilstein"} +xref: CAS:20290-75-9 {source="ChemIDplus"} +xref: CAS:20290-75-9 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0006547 +xref: KEGG:C16300 +xref: KNApSAcK:C00000405 +xref: LIPID_MAPS_instance:LMFA01030357 {source="LIPID MAPS"} +xref: MetaCyc:CPD-12653 +xref: Patent:CA2827585 +xref: Patent:KR20130045846 +xref: PMID:23932357 {source="Europe PMC"} +xref: PMID:24553695 {source="Europe PMC"} +xref: Reaxys:1712973 {source="Reaxys"} +xref: Wikipedia:Stearidonic_acid +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:25681 ! omega-3 fatty acid +is_a: CHEBI:37810 ! octadecatetraenoic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite +relationship: is_conjugate_acid_of CHEBI:77222 ! (6Z,9Z,12Z,15Z)-octadecatetraenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JIWBIWFOSCKQMA-LTKCOYKYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "276.41370" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.20893" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" xsd:string + +[Term] +id: CHEBI:32391 +name: gamma-linolenate +namespace: chebi_ontology +def: "A linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group." [] +subset: 3_STAR +synonym: "(6,9,12)-linolenate" RELATED [CBN] +synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(6Z,9Z,12Z)-octadecatrienoate" RELATED [UniProt] +synonym: "6-cis,9-cis,12-cis-octadecatrienoate" RELATED [ChEBI] +synonym: "all-cis-6,9,12-octadecatrienoate" RELATED [ChEBI] +synonym: "cis-Delta(6,9,12)-octadecatrienoate" RELATED [ChEBI] +synonym: "gamolenate" RELATED [ChEBI] +xref: MetaCyc:CPD-8117 +xref: PMID:15513825 {source="Europe PMC"} +xref: PMID:16567086 {source="Europe PMC"} +xref: PMID:17513402 {source="Europe PMC"} +is_a: CHEBI:133790 ! linolenate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:28661 ! gamma-linolenic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCCETWTMQHEPK-QNEBEIHSSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "277.42170" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "277.21730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" xsd:string + +[Term] +id: CHEBI:32392 +name: (15Z)-tetracosenoate +namespace: chebi_ontology +def: "A tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group." [] +subset: 3_STAR +synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(15Z)-tetracosenoate" EXACT [ChEBI] +synonym: "(15Z)-tetracosenoate" EXACT [UniProt] +synonym: "(Z)-15-tetracosenoate" RELATED [ChEBI] +synonym: "(Z)-tetracos-15-enoate" RELATED [ChEBI] +synonym: "cis-15-tetracosenoate" RELATED [CBN] +synonym: "cis-Delta(15)-tetracosenoate" RELATED [ChEBI] +synonym: "nervonate" RELATED [CBN] +xref: Reaxys:6276747 {source="Reaxys"} +is_a: CHEBI:78068 ! tetracosenoate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:44247 ! (15Z)-tetracosenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H45O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWHCXVQVJPWHRF-KTKRTIGZSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "365.61290" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "365.34250" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" xsd:string + [Term] id: CHEBI:32395 name: arachidonate @@ -73744,6 +77456,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02703" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CS)C(O)=O" xsd:string +[Term] +id: CHEBI:32483 +name: glutamic acid residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "glutamic acid residue" EXACT [JCBN] +synonym: "glutamic residue" RELATED [JCBN] +synonym: "glutamyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_conjugate_acid_of CHEBI:32484 ! glutamate residue +relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "129.11402" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.04259" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=O)C(N*)CCC(=O)O" xsd:string + +[Term] +id: CHEBI:32484 +name: glutamate residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "glutamate residue" EXACT [JCBN] +is_a: CHEBI:35416 ! alpha-amino-acid residue anion +relationship: is_conjugate_base_of CHEBI:32483 ! glutamic acid residue +relationship: is_substituent_group_from CHEBI:14321 ! glutamate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6NO3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.10608" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.03477" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=O)C(N*)CCC(=O)[O-]" xsd:string + [Term] id: CHEBI:32486 name: L-phenylalaninate @@ -74589,6 +78333,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.12008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCCC([NH3+])C(O)=O" xsd:string +[Term] +id: CHEBI:32585 +name: 4-hydroxynon-2-enal +namespace: chebi_ontology +def: "An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position." [] +subset: 3_STAR +synonym: "4-HNE" RELATED [ChEBI] +synonym: "4-Hydroxy-2,3-nonenal" RELATED [ChemIDplus] +synonym: "4-Hydroxy-2-nonenal" RELATED [ChemIDplus] +synonym: "4-hydroxynon-2-enal" EXACT [UniProt] +synonym: "4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC] +synonym: "4-Hydroxynonenal" RELATED [ChemIDplus] +synonym: "HNE" RELATED [ChEBI] +xref: CAS:29343-52-0 {source="ChemIDplus"} +xref: LINCS:LSM-4344 +xref: Wikipedia:4-Hydroxynonenal +is_a: CHEBI:142593 ! 4-hydroxynonenal +is_a: CHEBI:50413 ! hydroxyaldehyde +is_a: CHEBI:51688 ! enal +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVJFIQYAHPMBBX-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "156.22210" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.11503" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=CC=O)C(O)CCCCC" xsd:string + [Term] id: CHEBI:32588 name: potassium chloride @@ -79971,6 +83743,19 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S([O-])(=O)=O" xsd:string +[Term] +id: CHEBI:33549 +name: uronate +namespace: chebi_ontology +alt_id: CHEBI:27250 +alt_id: CHEBI:27251 +subset: 3_STAR +synonym: "uronate" EXACT [ChEBI] +synonym: "uronates" RELATED [ChEBI] +is_a: CHEBI:33721 ! carbohydrate acid anion +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:27252 ! uronic acid + [Term] id: CHEBI:33551 name: organosulfonic acid @@ -82134,6 +85919,14 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "105.06940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.01933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)C([O-])=O" xsd:string +[Term] +id: CHEBI:33886 +name: glucuronic acids +namespace: chebi_ontology +subset: 3_STAR +is_a: CHEBI:24592 ! hexuronic acid +relationship: is_conjugate_acid_of CHEBI:33903 ! glucuronates + [Term] id: CHEBI:33888 name: cobalt molecular entity @@ -82228,6 +86021,14 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "201.22128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cccc2ccccc12" xsd:string +[Term] +id: CHEBI:33903 +name: glucuronates +namespace: chebi_ontology +subset: 3_STAR +is_a: CHEBI:24591 ! hexuronate +relationship: is_conjugate_base_of CHEBI:33886 ! glucuronic acids + [Term] id: CHEBI:33904 name: molluscicide @@ -87774,6 +91575,15 @@ synonym: "ribose bisphosphate" EXACT [ChEBI] synonym: "ribose bisphosphates" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate +[Term] +id: CHEBI:35159 +name: ribose monophosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "ribose monophosphate" EXACT [ChEBI] +synonym: "ribose monophosphates" RELATED [ChEBI] +is_a: CHEBI:26562 ! ribose phosphate + [Term] id: CHEBI:35163 name: cyclic carotene @@ -88297,6 +92107,28 @@ subset: 3_STAR synonym: "amino acid zwitterion" EXACT [ChEBI] is_a: CHEBI:27369 ! zwitterion +[Term] +id: CHEBI:35239 +name: ADP-sugar +namespace: chebi_ontology +alt_id: CHEBI:13228 +alt_id: CHEBI:20845 +alt_id: CHEBI:20851 +subset: 3_STAR +synonym: "ADP-sugars" RELATED [ChEBI] +xref: KEGG:C01469 +is_a: CHEBI:64711 ! purine nucleotide-sugar +relationship: has_functional_parent CHEBI:16761 ! ADP + +[Term] +id: CHEBI:35240 +name: nucleotide-alditol +namespace: chebi_ontology +subset: 3_STAR +synonym: "nucleotide-alditol" EXACT [ChEBI] +synonym: "nucleotide-alditols" RELATED [ChEBI] +is_a: CHEBI:35241 ! nucleotide-carbohydrate + [Term] id: CHEBI:35241 name: nucleotide-carbohydrate @@ -89476,6 +93308,14 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2)n.C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N2(CH2)n" xsd:string +[Term] +id: CHEBI:35416 +name: alpha-amino-acid residue anion +namespace: chebi_ontology +subset: 3_STAR +synonym: "alpha-amino-acid residue anions" RELATED [ChEBI] +is_a: CHEBI:64898 ! anionic amino-acid residue + [Term] id: CHEBI:35418 name: N-acetylneuraminate @@ -93136,6 +96976,18 @@ synonym: "beta-hydroxy carboxylic acids" RELATED [ChEBI] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:61355 ! 3-hydroxy carboxylic acid +[Term] +id: CHEBI:35970 +name: 4-hydroxy monocarboxylic acid +namespace: chebi_ontology +def: "A hydroxy monocarboxylic acid which has a hydroxy group located gamma to the carboxy group." [] +subset: 3_STAR +synonym: "4-hydroxy monocarboxylic acids" RELATED [ChEBI] +synonym: "gamma-hydroxy monocarboxylic acid" RELATED [ChEBI] +synonym: "gamma-hydroxy monocarboxylic acids" RELATED [ChEBI] +is_a: CHEBI:13611 ! 4-hydroxy carboxylic acid +is_a: CHEBI:35868 ! hydroxy monocarboxylic acid + [Term] id: CHEBI:35972 name: dihydroxy monocarboxylic acid @@ -93161,6 +97013,14 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "86.046" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C([O-])=O)C(*)=O" xsd:string +[Term] +id: CHEBI:35974 +name: 4-oxo monocarboxylic acid anion +namespace: chebi_ontology +subset: 3_STAR +synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI] +is_a: CHEBI:35902 ! oxo monocarboxylic acid anion + [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anion @@ -93472,6 +97332,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.081" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.02895" xsd:string +[Term] +id: CHEBI:36032 +name: tetracosenoic acid +namespace: chebi_ontology +def: "Any C24 monounsaturated fatty acid containing one double bond." [] +subset: 3_STAR +synonym: "24:1" RELATED [ChEBI] +synonym: "C24:1" RELATED [ChEBI] +synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "tetracosenoic acids" RELATED [ChEBI] +is_a: CHEBI:25413 ! monounsaturated fatty acid +is_a: CHEBI:27283 ! very long-chain fatty acid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:78068 ! tetracosenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H46O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "366.622" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "366.34978" xsd:string + [Term] id: CHEBI:36033 name: icosatetraenoic acid @@ -93955,6 +97834,20 @@ synonym: "cyclobutanedicarboxylic acids" RELATED [ChEBI] is_a: CHEBI:156473 ! cyclobutanes is_a: CHEBI:35692 ! dicarboxylic acid +[Term] +id: CHEBI:36200 +name: hepoxilin +namespace: chebi_ontology +def: "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway." [] +subset: 3_STAR +synonym: "hepoxilins" RELATED [ChEBI] +xref: PMID:17997296 {source="Europe PMC"} +xref: PMID:6396652 {source="Europe PMC"} +xref: PMID:7769965 {source="Europe PMC"} +xref: Wikipedia:Hepoxilin +is_a: CHEBI:36036 ! fatty acid 20:3 +relationship: is_conjugate_acid_of CHEBI:62938 ! hepoxilin anion + [Term] id: CHEBI:36205 name: cyclobutanedicarboxylate @@ -94928,6 +98821,59 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "179.21730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2c(c1)cnc1ccccc21" xsd:string +[Term] +id: CHEBI:36434 +name: octadecatrienoate +namespace: chebi_ontology +def: "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group." [] +subset: 3_STAR +synonym: "Octadecatrienoat" RELATED [ChEBI] +synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC] +synonym: "octadecatrienoates" RELATED [ChEBI] +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:59203 ! straight-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:25633 ! octadecatrienoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "277.4234" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "277.21676" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + +[Term] +id: CHEBI:36453 +name: isocitrate(2-) +namespace: chebi_ontology +subset: 3_STAR +synonym: "hydrogen isocitrate" RELATED [ChEBI] +is_a: CHEBI:36300 ! tricarboxylic acid dianion +relationship: is_conjugate_acid_of CHEBI:16087 ! isocitrate(3-) +relationship: is_conjugate_base_of CHEBI:36454 ! isocitrate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBLHEXUDAPZAU-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "190.10764" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.01245" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" xsd:string + +[Term] +id: CHEBI:36454 +name: isocitrate(1-) +namespace: chebi_ontology +subset: 3_STAR +synonym: "dihydrogen isocitrate" RELATED [ChEBI] +is_a: CHEBI:36299 ! tricarboxylic acid monoanion +relationship: is_conjugate_acid_of CHEBI:36453 ! isocitrate(2-) +relationship: is_conjugate_base_of CHEBI:30887 ! isocitric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODBLHEXUDAPZAU-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "191.11558" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "191.01973" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:36464 name: (R)-mevalonate @@ -95140,6 +99086,14 @@ namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25513 ! neutral glycosphingolipid +[Term] +id: CHEBI:36543 +name: sialotetraosylceramide +namespace: chebi_ontology +def: "A ganglioside in which the oligosaccharide portion is composed of an tetrasaccharide, to which one or more sialic acid residues are attached." [] +subset: 3_STAR +is_a: CHEBI:28892 ! ganglioside + [Term] id: CHEBI:36544 name: sialodiosylceramide @@ -97326,6 +101280,16 @@ is_a: CHEBI:16381 ! 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:26435 ! pyrimidine deoxyribonucleoside triphosphate is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide +[Term] +id: CHEBI:37044 +name: pyrimidine ribonucleoside 5'-triphosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "pyrimidine ribonucleoside 5'-triphosphates" RELATED [ChEBI] +is_a: CHEBI:26444 ! pyrimidine ribonucleoside triphosphate +is_a: CHEBI:26446 ! pyrimidine ribonucleotide +is_a: CHEBI:37076 ! ribonucleoside 5'-triphosphate + [Term] id: CHEBI:37045 name: purine ribonucleoside 5'-triphosphate @@ -97449,6 +101413,43 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "71.05472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.01385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C=C" xsd:string +[Term] +id: CHEBI:37084 +name: 3-hydroxyisovaleric acid +namespace: chebi_ontology +def: "A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency." [] +subset: 3_STAR +synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-hydroxy-3-methylbutyric acid" RELATED [ChEBI] +synonym: "3-hydroxy-isovaleric acid" RELATED [ChEBI] +synonym: "3-methyl-3-hydroxybutyric acid" RELATED [ChEBI] +synonym: "3-OH-isovaleric acid" RELATED [ChEBI] +synonym: "beta-hydroxy-beta-methylbutyric acid" RELATED [ChEBI] +synonym: "beta-Hydroxyisovaleric acid" RELATED [ChemIDplus] +synonym: "HMB" RELATED [ChEBI] +synonym: "Hmb-d6" RELATED [ChemIDplus] +xref: Beilstein:1743952 {source="Beilstein"} +xref: CAS:625-08-1 {source="ChemIDplus"} +xref: HMDB:HMDB0000754 +xref: LIPID_MAPS_instance:LMFA01050396 {source="LIPID MAPS"} +xref: PMID:12399279 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:9523856 {source="Europe PMC"} +xref: Reaxys:1743952 {source="Reaxys"} +xref: Wikipedia:Beta-Hydroxy_beta-methylbutyric_acid +is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid +relationship: has_functional_parent CHEBI:28484 ! isovaleric acid +relationship: has_functional_parent CHEBI:30772 ! butyric acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:82957 ! 3-hydroxyisovalerate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AXFYFNCPONWUHW-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13110" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.06299" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)CC(O)=O" xsd:string + [Term] id: CHEBI:37089 name: ortho-fused tricyclic hydrocarbon @@ -98426,6 +102427,16 @@ subset: 1_STAR is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:51143 ! nitrogen molecular entity +[Term] +id: CHEBI:37390 +name: azoxy compound +namespace: chebi_ontology +def: "An N-oxide of an azo compound of structure RN=N(+)(O(-))R." [] +subset: 3_STAR +synonym: "azoxy compounds" EXACT IUPAC_NAME [IUPAC] +synonym: "compose azoxyque" RELATED [IUPAC] +is_a: CHEBI:51143 ! nitrogen molecular entity + [Term] id: CHEBI:37395 name: mucopolysaccharide @@ -99223,6 +103234,52 @@ subset: 3_STAR synonym: "trialkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate +[Term] +id: CHEBI:37563 +name: CTP(4-) +namespace: chebi_ontology +def: "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3." [] +subset: 3_STAR +synonym: "CTP" RELATED [UniProt] +synonym: "ctp" RELATED [ChEBI] +synonym: "CTP(4-)" EXACT [ChEBI] +synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:4732530 {source="Beilstein"} +xref: Gmelin:1265115 {source="Gmelin"} +is_a: CHEBI:61557 ! nucleoside 5'-triphoshate(4-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17677 ! CTP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12N3O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCDQPRRSZKQHHS-XVFCMESISA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "479.12468" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "478.95541" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string + +[Term] +id: CHEBI:37565 +name: GTP(4-) +namespace: chebi_ontology +def: "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3." [] +subset: 3_STAR +synonym: "GTP" RELATED [UniProt] +synonym: "gtp" RELATED [ChEBI] +synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:5211792 {source="Beilstein"} +xref: Gmelin:1264613 {source="Gmelin"} +is_a: CHEBI:61557 ! nucleoside 5'-triphoshate(4-) +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:57600 ! GTP(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKMLYUALXHKNFT-UUOKFMHZSA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "519.14886" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "518.96156" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:37568 name: dTTP(4-) @@ -99433,6 +103490,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.479" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.28170" xsd:string +[Term] +id: CHEBI:37607 +name: trans-octadec-9-ene +namespace: chebi_ontology +subset: 3_STAR +synonym: "(9E)-9-octadecene" RELATED [NIST_Chemistry_WebBook] +synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC] +synonym: "(E)-9-octadecene" RELATED [NIST_Chemistry_WebBook] +synonym: "trans-9-octadecene" RELATED [NIST_Chemistry_WebBook] +xref: Beilstein:1721558 {source="Beilstein"} +xref: CAS:7206-25-9 {source="NIST Chemistry WebBook"} +is_a: CHEBI:37605 ! octadec-9-ene +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSNQNPCNYIJJHT-ISLYRVAYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "252.47844" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.28170" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C\\CCCCCCCC" xsd:string + [Term] id: CHEBI:37613 name: cyclohexadiene @@ -100187,6 +104264,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "58.12220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC" xsd:string +[Term] +id: CHEBI:37810 +name: octadecatetraenoic acid +namespace: chebi_ontology +def: "A polyunsaturated fatty acid whose structure contains double bonds at any four positions of an 18-carbon straight chain." [] +subset: 3_STAR +synonym: "18:4" RELATED [ChEBI] +synonym: "C18:4" RELATED [ChEBI] +synonym: "octadecatetraenoic acids" RELATED [ChEBI] +xref: PMID:20479962 {source="Europe PMC"} +is_a: CHEBI:132503 ! fatty acid 18:4 +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:36326 ! octadecanoid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:78050 ! octadecatetraenoate + [Term] id: CHEBI:37812 name: dialkylglycerol @@ -100501,6 +104594,28 @@ subset: 3_STAR synonym: "hydroxycoumarins" RELATED [ChEBI] is_a: CHEBI:23403 ! coumarins +[Term] +id: CHEBI:37915 +name: fluoran +namespace: chebi_ontology +subset: 3_STAR +synonym: "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC] +synonym: "fluoran" EXACT [ChemIDplus] +synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus] +synonym: "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one" RELATED [ChemIDplus] +xref: Beilstein:33951 {source="Beilstein"} +xref: CAS:596-24-7 {source="ChemIDplus"} +is_a: CHEBI:37948 ! oxaspiro compound +is_a: CHEBI:38831 ! 2-benzofurans +is_a: CHEBI:38835 ! xanthenes +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H12O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FWQHNLCNFPYBCA-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "300.30748" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.07864" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12" xsd:string + [Term] id: CHEBI:37921 name: pyridazines @@ -103313,6 +107428,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "136.19098" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(C)c(C)c(O)c1" xsd:string +[Term] +id: CHEBI:38573 +name: ferroheme +namespace: chebi_ontology +def: "Any iron(II)--porphyrin coordination complex." [] +subset: 3_STAR +synonym: "ferrohaem" RELATED [ChEBI] +is_a: CHEBI:30413 ! heme + [Term] id: CHEBI:38579 name: peptide pheromone @@ -107567,6 +111691,41 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "872.09216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "871.50819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" xsd:string +[Term] +id: CHEBI:39246 +name: nonadecanoic acid +namespace: chebi_ontology +def: "A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth." [] +subset: 3_STAR +synonym: "19:00" RELATED [ChEBI] +synonym: "C19:0" RELATED [ChEBI] +synonym: "n-Nonadecanoic acid" RELATED [ChemIDplus] +synonym: "n-nonadecanoic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Nonadecylic acid" RELATED [KEGG_COMPOUND] +synonym: "nonadecylic acid" RELATED [ChEBI] +xref: Beilstein:1786261 {source="Beilstein"} +xref: CAS:646-30-0 {source="NIST Chemistry WebBook"} +xref: CAS:646-30-0 {source="ChemIDplus"} +xref: HMDB:HMDB0000772 +xref: KEGG:C16535 +xref: LIPID_MAPS_instance:LMFA01010019 {source="LIPID MAPS"} +xref: PMID:18827358 {source="Europe PMC"} +xref: PMID:19086541 {source="Europe PMC"} +xref: Reaxys:1786261 {source="Reaxys"} +xref: Wikipedia:Nonadecylic_acid +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:39418 ! straight-chain saturated fatty acid +relationship: has_role CHEBI:76946 ! fungal metabolite +relationship: is_conjugate_acid_of CHEBI:78796 ! nonadecanoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H38O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISYWECDDZWTKFF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "298.50380" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.28718" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCC(O)=O" xsd:string + [Term] id: CHEBI:39258 name: diphenyl ether @@ -110989,6 +115148,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "371.51460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "371.22491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" xsd:string +[Term] +id: CHEBI:4178 +name: D-glucuronic acid +namespace: chebi_ontology +def: "The D-enantiomer of glucuronic acid." [] +subset: 3_STAR +synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Glucuronsaeure" RELATED [ChEBI] +synonym: "D-Glukuronsaeure" RELATED [ChEBI] +synonym: "Glucuronic acid" RELATED [KEGG_COMPOUND] +xref: CAS:6556-12-3 {source="KEGG COMPOUND"} +xref: KEGG:C00191 +is_a: CHEBI:24298 ! glucuronic acid +relationship: is_conjugate_acid_of CHEBI:15748 ! D-glucuronate +relationship: is_enantiomer_of CHEBI:79048 ! L-glucuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "194.13940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string + [Term] id: CHEBI:41808 name: decane @@ -112153,6 +116332,40 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)c1ccccc1" xsd:string +[Term] +id: CHEBI:42717 +name: alpha-D-glucuronic acid +namespace: chebi_ontology +alt_id: CHEBI:35182 +alt_id: CHEBI:42714 +def: "A D-glucopyranuronic acid in which the anomeric centre has alpha-configuration." [] +subset: 3_STAR +synonym: "(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-glucopyranuronic acid" RELATED [ChEBI] +synonym: "D-GLUCURONIC ACID" RELATED [PDBeChem] +synonym: "GlcAa" RELATED [ChEBI] +synonym: "GlcAalpha" RELATED [ChEBI] +xref: Beilstein:1285548 {source="Beilstein"} +xref: DrugBank:DB03156 +xref: Gmelin:397419 {source="Gmelin"} +xref: HMDB:HMDB0000127 +xref: PDBeChem:GCU +xref: PMID:19443021 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:25568069 {source="Europe PMC"} +xref: PMID:31537530 {source="Europe PMC"} +xref: Reaxys:1285548 {source="Reaxys"} +is_a: CHEBI:47952 ! D-glucopyranuronic acid +relationship: is_conjugate_acid_of CHEBI:189642 ! alpha-D-glucuronate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMOLEFTQBMNLQ-WAXACMCWSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "194.13940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" xsd:string + [Term] id: CHEBI:42724 name: (R)-amphetamine @@ -113143,6 +117356,47 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "208.23472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.01942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(=O)c1ccc2ccccc2c1" xsd:string +[Term] +id: CHEBI:44247 +name: (15Z)-tetracosenoic acid +namespace: chebi_ontology +alt_id: CHEBI:44244 +alt_id: CHEBI:7526 +def: "A tetracosenoic acid having a cis-double bond at position 15." [] +subset: 3_STAR +synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(15Z)-Tetracosenoic acid" EXACT [KEGG_COMPOUND] +synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(Z)-tetracos-15-enoic acid" RELATED [ChEBI] +synonym: "15cis-tetracosenoic acid" RELATED [ChEBI] +synonym: "cis-15-tetracosenoic acid" RELATED [CBN] +synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI] +synonym: "Nervonic acid" RELATED [KEGG_COMPOUND] +synonym: "Nervonsaeure" RELATED [ChEBI] +synonym: "selacholeic acid" RELATED [ChEBI] +xref: Beilstein:1728551 {source="Beilstein"} +xref: CAS:506-37-6 {source="ChemIDplus"} +xref: CAS:506-37-6 {source="KEGG COMPOUND"} +xref: KEGG:C08323 +xref: KNApSAcK:C00001230 +xref: LIPID_MAPS_instance:LMFA01030092 {source="LIPID MAPS"} +xref: PMID:12742544 {source="Europe PMC"} +xref: PMID:16394593 {source="Europe PMC"} +xref: PMID:21147856 {source="Europe PMC"} +xref: PMID:8072429 {source="Europe PMC"} +xref: PMID:9075193 {source="Europe PMC"} +xref: Reaxys:1728551 {source="Reaxys"} +is_a: CHEBI:36032 ! tetracosenoic acid +relationship: is_conjugate_acid_of CHEBI:32392 ! (15Z)-tetracosenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H46O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWHCXVQVJPWHRF-KTKRTIGZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "366.630" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "365.36577" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "366.34978" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O" xsd:string + [Term] id: CHEBI:4431 name: deoxyribonucleotide @@ -114884,6 +119138,41 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "206.37200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.24485" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]" xsd:string +[Term] +id: CHEBI:45744 +name: N-acetyl-beta-neuraminic acid +namespace: chebi_ontology +def: "N-Acetylneuraminic acid with beta configuration at the anomeric centre." [] +subset: 3_STAR +synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-2-nonulopyranosonic acid" RELATED [ChEBI] +synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [PDBeChem] +synonym: "beta-Neu5Ac" RELATED [ChEBI] +synonym: "WURCS=2.0/1,1,0/[Aad21122h-2b_2-6_5*NCC/3=O]/1/" RELATED [GlyTouCan] +xref: Beilstein:8134650 {source="Beilstein"} +xref: GlyGen:G76571JT +xref: GlyTouCan:G76571JT +xref: PDBeChem:SLB +xref: PMID:10768179 {source="Europe PMC"} +xref: PMID:19443021 {source="Europe PMC"} +xref: PMID:25568069 {source="Europe PMC"} +xref: PMID:27373998 {source="Europe PMC"} +xref: PMID:31537530 {source="Europe PMC"} +xref: PMID:36988069 {source="Europe PMC"} +xref: PMID:6301475 {source="Europe PMC"} +xref: Reaxys:8134650 {source="Reaxys"} +is_a: CHEBI:17012 ! N-acetylneuraminic acid +relationship: has_functional_parent CHEBI:49022 ! beta-neuraminic acid +relationship: has_role CHEBI:53000 ! epitope +relationship: is_conjugate_acid_of CHEBI:58705 ! N-acetyl-beta-neuraminate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H19NO9" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SQVRNKJHWKZAKO-PFQGKNLYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "309.26990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.10598" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:45863 name: paclitaxel @@ -115796,6 +120085,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "309.44522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" xsd:string +[Term] +id: CHEBI:46398 +name: UTP(4-) +namespace: chebi_ontology +alt_id: CHEBI:37567 +alt_id: CHEBI:46397 +def: "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3." [] +subset: 3_STAR +synonym: "URIDINE 5'-TRIPHOSPHATE" RELATED [PDBeChem] +synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC] +synonym: "UTP" RELATED [UniProt] +synonym: "utp" RELATED [ChEBI] +xref: Beilstein:5204708 {source="Beilstein"} +xref: Gmelin:336589 {source="Gmelin"} +xref: PDBeChem:UTP +is_a: CHEBI:61557 ! nucleoside 5'-triphoshate(4-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15713 ! UTP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11N2O15P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGAVKCOVUIYSFO-XVFCMESISA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "480.10940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.93942" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:4640 name: diphenylamine @@ -118709,6 +123025,13 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "59.04400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)O[*]" xsd:string +[Term] +id: CHEBI:4767 +name: Elastin +namespace: chebi_ontology +subset: 2_STAR +is_a: CHEBI:50860 ! organic molecular entity + [Term] id: CHEBI:47696 name: 2,4,6-tribromophenol @@ -119717,6 +124040,48 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "186.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.05148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(NC(C(NC(C(=O)O)*)=O)*)C(N)*" xsd:string +[Term] +id: CHEBI:47952 +name: D-glucopyranuronic acid +namespace: chebi_ontology +def: "A D-glucuronic acid in cyclic pyranose form." [] +subset: 3_STAR +synonym: "D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Glucuronate" RELATED [KEGG_COMPOUND] +synonym: "Glucuronic acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:1427741 {source="Beilstein"} +xref: CAS:528-16-5 {source="ChemIDplus"} +xref: CAS:6556-12-3 {source="KEGG COMPOUND"} +xref: DrugBank:DB03156 +xref: ECMDB:ECMDB04073 +xref: Gmelin:397418 {source="Gmelin"} +xref: HMDB:HMDB0000127 +xref: KEGG:C00191 +xref: KNApSAcK:C00001123 +xref: MetaCyc:D-Glucopyranuronate +xref: PMID:1276 {source="Europe PMC"} +xref: PMID:16658890 {source="Europe PMC"} +xref: PMID:17440709 {source="Europe PMC"} +xref: PMID:19093370 {source="Europe PMC"} +xref: PMID:6814425 {source="Europe PMC"} +xref: PMID:6838587 {source="Europe PMC"} +xref: PMID:7504304 {source="Europe PMC"} +xref: PMID:7540499 {source="Europe PMC"} +xref: PMID:8049386 {source="Europe PMC"} +xref: PMID:8111290 {source="Europe PMC"} +xref: Reaxys:1427741 {source="Reaxys"} +is_a: CHEBI:4178 ! D-glucuronic acid +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: is_conjugate_acid_of CHEBI:58720 ! D-glucopyranuronate +relationship: is_enantiomer_of CHEBI:79049 ! L-glucopyranuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMOLEFTQBMNLQ-AQKNRBDQSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "194.13940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" xsd:string + [Term] id: CHEBI:47956 name: thiocarboxamide @@ -122340,6 +126705,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "127.14120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCCC=N1" xsd:string +[Term] +id: CHEBI:49018 +name: neuraminic acid +namespace: chebi_ontology +def: "A 9-carbon sugar that is 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid in either its open-chain or cyclic hemiketal forms. Although it does not occur naturally, many of its derivatives are found widely distributed in animal tissues and in bacteria, particularly in glycoproteins and gangliosides. N- or O-substituted derivatives of neuraminic acid are known as sialic acids." [] +subset: 3_STAR +synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Neu" RELATED [JCBN] +xref: CAS:114-04-5 {source="ChemIDplus"} +xref: Wikipedia:Neuraminic_acid +is_a: CHEBI:25508 ! neuraminic acids +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "267.234" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.09542" xsd:string + [Term] id: CHEBI:49020 name: hormone antagonist @@ -122350,6 +126731,22 @@ synonym: "hormone antagonists" RELATED [ChEBI] is_a: CHEBI:48706 ! antagonist is_a: CHEBI:51061 ! hormone receptor modulator +[Term] +id: CHEBI:49022 +name: beta-neuraminic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:2508435 {source="Beilstein"} +is_a: CHEBI:7539 ! 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CERZMXAJYMMUDR-YOQZMRDMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "267.23322" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.09542" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:49023 name: prostaglandin antagonist @@ -125832,6 +130229,18 @@ synonym: "indicateur monocolore" RELATED [IUPAC] synonym: "one-colour indicator" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50410 ! colour indicator +[Term] +id: CHEBI:50413 +name: hydroxyaldehyde +namespace: chebi_ontology +alt_id: CHEBI:24671 +alt_id: CHEBI:5798 +subset: 3_STAR +synonym: "Hydroxyaldehyde" EXACT [KEGG_COMPOUND] +synonym: "hydroxyaldehydes" RELATED [ChEBI] +xref: KEGG:C06461 +is_a: CHEBI:17478 ! aldehyde + [Term] id: CHEBI:50414 name: methylpyridine @@ -126388,6 +130797,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)COC(C)=O" xsd:string +[Term] +id: CHEBI:5058 +name: Fibronectin +namespace: chebi_ontology +subset: 2_STAR +synonym: "Fibronectin" EXACT [KEGG_COMPOUND] +xref: KEGG:C00516 +xref: KEGG:D00071 +is_a: CHEBI:50860 ! organic molecular entity + [Term] id: CHEBI:50584 name: alkyl alcohol @@ -127967,6 +132386,14 @@ synonym: "antiemetics" RELATED [ChEBI] xref: Wikipedia:Antiemetic is_a: CHEBI:23888 ! drug +[Term] +id: CHEBI:50921 +name: fumarate salt +namespace: chebi_ontology +def: "An organic salt derived from fumaric acid." [] +subset: 3_STAR +is_a: CHEBI:24868 ! organic salt + [Term] id: CHEBI:50925 name: EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor @@ -129323,6 +133750,37 @@ synonym: "organic sulfate salts" RELATED [ChEBI] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:35175 ! sulfate salt +[Term] +id: CHEBI:51340 +name: pristanic acid +namespace: chebi_ontology +def: "A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions." [] +subset: 3_STAR +synonym: "2,6,10,14-Tetramethyl-pentadecansaeure" RELATED [ChEBI] +synonym: "2,6,10,14-tetramethylpentadecanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2,6,10,14-tetramethylpentadecylic acid" RELATED [ChEBI] +synonym: "acide pristanique" RELATED [ChEBI] +synonym: "acido pristanico" RELATED [ChEBI] +synonym: "Pristaninsaeure" RELATED [ChEBI] +xref: CAS:1189-37-3 {source="ChemIDplus"} +xref: LIPID_MAPS_instance:LMFA01020250 {source="LIPID MAPS"} +xref: MetaCyc:PRISTANATE +xref: PMID:11861706 {source="Europe PMC"} +xref: PMID:9819701 {source="Europe PMC"} +xref: Reaxys:1786841 {source="Reaxys"} +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:39417 ! branched-chain saturated fatty acid +is_a: CHEBI:62499 ! methyl-branched fatty acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:77268 ! pristanate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H38O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAHGJZDQXIOYTH-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "298.50382" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.28718" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O" xsd:string + [Term] id: CHEBI:51348 name: tetraphene @@ -130248,6 +134706,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "376.38482" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "376.07400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" xsd:string +[Term] +id: CHEBI:51903 +name: calcein +namespace: chebi_ontology +subset: 3_STAR +synonym: "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein" RELATED [ChemIDplus] +synonym: "2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein" RELATED [ChemIDplus] +synonym: "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)" RELATED [ChemIDplus] +synonym: "oftasceina" RELATED INN [WHO_MedNet] +synonym: "oftasceine" RELATED INN [WHO_MedNet] +synonym: "oftasceinum" RELATED INN [WHO_MedNet] +xref: CAS:1461-15-0 {source="ChemIDplus"} +xref: Drug_Central:4639 {source="DrugCentral"} +is_a: CHEBI:37929 ! xanthene dye +relationship: has_functional_parent CHEBI:37915 ! fluoran +relationship: has_role CHEBI:51217 ! fluorochrome +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H26N2O13" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DEGAKNSWVGKMLS-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "622.53312" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "622.14349" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O" xsd:string + [Term] id: CHEBI:51915 name: indolocarbazole @@ -130563,6 +135046,61 @@ namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38166 ! organic heteropolycyclic compound +[Term] +id: CHEBI:52163 +name: nile blue A +namespace: chebi_ontology +def: "An organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy." [] +subset: 3_STAR +synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride" EXACT IUPAC_NAME [IUPAC] +synonym: "basic blue 12" RELATED [ChEBI] +synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" RELATED [ChemIDplus] +synonym: "C.I. 51180" RELATED [ChemIDplus] +synonym: "C.I. Basic Blue 12" RELATED [ChemIDplus] +synonym: "Cresol Fast Violet" RELATED [ChemIDplus] +synonym: "Cresyl Fast Violet" RELATED [ChemIDplus] +synonym: "Nile Blue" RELATED [ChemIDplus] +synonym: "Nile Blue AX" RELATED [ChemIDplus] +synonym: "Nile Blue chloride" RELATED [ChemIDplus] +synonym: "NSC 146184" RELATED [ChemIDplus] +xref: Beilstein:3923952 {source="Beilstein"} +xref: CAS:2381-85-3 {source="ChemIDplus"} +xref: PMID:24535380 {source="Europe PMC"} +xref: PMID:25318019 {source="Europe PMC"} +xref: PMID:25531897 {source="Europe PMC"} +xref: PMID:25732579 {source="Europe PMC"} +xref: PMID:25822232 {source="Europe PMC"} +xref: Reaxys:3923952 {source="Reaxys"} +is_a: CHEBI:36094 ! organic chloride salt +relationship: has_part CHEBI:52168 ! nile blue(1+) +relationship: has_role CHEBI:51217 ! fluorochrome +relationship: has_role CHEBI:77178 ! histological dye +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20ClN3O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XJCPMUIIBDVFDM-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "353.84500" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "353.12949" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" xsd:string + +[Term] +id: CHEBI:52168 +name: nile blue(1+) +namespace: chebi_ontology +def: "An organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'" [] +subset: 3_STAR +synonym: "5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC] +synonym: "nile blue cation" RELATED [ChEBI] +xref: Beilstein:3912711 {source="Beilstein"} +is_a: CHEBI:25697 ! organic cation +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20N3O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFQNYSNCQZCISU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "318.39230" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.16009" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" xsd:string + [Term] id: CHEBI:52206 name: biochemical role @@ -131221,6 +135759,23 @@ synonym: "O-alkylglycerol" RELATED [ChEBI] synonym: "O-alkylglycerols" RELATED [ChEBI] is_a: CHEBI:24353 ! glycerol ether +[Term] +id: CHEBI:52592 +name: N-retinylidene-N-retinylphosphatidylethanolamine +namespace: chebi_ontology +def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)pyridinium bisretinoid" [] +subset: 3_STAR +synonym: "A2PE" RELATED [ChEBI] +synonym: "phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER] +is_a: CHEBI:26537 ! retinoid +is_a: CHEBI:36314 ! glycerophosphoethanolamine +relationship: is_conjugate_acid_of CHEBI:133970 ! N-retinylidene-N-retinylphosphatidylethanolamine betaine +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H63NO8PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "800.97880" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "800.42913" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" xsd:string + [Term] id: CHEBI:52603 name: 1-acyl-sn-glycero-3-phosphoserine @@ -131668,6 +136223,14 @@ subset: 3_STAR synonym: "inorganic nanoparticles" RELATED [ChEBI] is_a: CHEBI:50803 ! nanoparticle +[Term] +id: CHEBI:528881 +name: (9Z,12Z,15Z)-octadeca-9,12,15-trienoate +namespace: chebi_ontology +subset: 2_STAR +is_a: CHEBI:57560 ! long-chain fatty acid anion +relationship: is_conjugate_base_of CHEBI:27432 ! alpha-linolenic acid + [Term] id: CHEBI:52897 name: sphingosylphosphocholine acid @@ -132799,6 +137362,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "553.57200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "553.03878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" xsd:string +[Term] +id: CHEBI:5366 +name: Gla protein +namespace: chebi_ontology +subset: 2_STAR +synonym: "Gla protein" EXACT [KEGG_COMPOUND] +xref: KEGG:C06246 +is_a: CHEBI:50860 ! organic molecular entity +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N2O6R2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "216.149" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "216.03824" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(C[C@H](NC([*])=O)C(=O)N[*])C(O)=O" xsd:string + [Term] id: CHEBI:53661 name: alexidine @@ -134505,6 +139082,31 @@ synonym: "echinocandins" RELATED [ChEBI] is_a: CHEBI:46895 ! lipopeptide is_a: CHEBI:86478 ! antibiotic antifungal agent +[Term] +id: CHEBI:57262 +name: 3-sn-phosphatidyl-L-serine(1-) +namespace: chebi_ontology +alt_id: CHEBI:64380 +alt_id: CHEBI:64764 +def: "A singly-charged anionic phospholipid that is the conjugate base of 1,2-diacyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3." [] +subset: 3_STAR +synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [ChEBI] +synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine(1-)" RELATED [ChEBI] +synonym: "1,2-diacyl-sn-glycero-3-phosphoserine" RELATED [SUBMITTER] +synonym: "1,2-diacyl-sn-glycero-3-phosphoserine(1-)" RELATED [ChEBI] +synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI] +synonym: "3-sn-phosphatidyl-L-serine anion" RELATED [ChEBI] +synonym: "a 1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [UniProt] +synonym: "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:58944 ! dialkyl phosphate anion +is_a: CHEBI:62643 ! anionic phospholipid +relationship: is_conjugate_base_of CHEBI:11750 ! 3-sn-phosphatidyl-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO10PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "312.148" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "312.01206" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:57287 name: coenzyme A(4-) @@ -134833,6 +139435,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CCO)C([O-])=O" xsd:string +[Term] +id: CHEBI:57481 +name: UTP(3-) +namespace: chebi_ontology +def: "Trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety." [] +subset: 3_STAR +synonym: "UTP (3-)" RELATED [UniProt] +synonym: "UTP trianion" RELATED [ChEBI] +xref: Beilstein:3807363 {source="Beilstein"} +is_a: CHEBI:59724 ! ribonucleoside triphosphate oxoanion +relationship: is_conjugate_base_of CHEBI:15713 ! UTP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12N2O15P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGAVKCOVUIYSFO-XVFCMESISA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "481.11730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "480.94670" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:57483 name: sedoheptulose 7-phosphate(2-) @@ -135104,6 +139725,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "155.15460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O" xsd:string +[Term] +id: CHEBI:57600 +name: GTP(3-) +namespace: chebi_ontology +def: "Trianion of GTP arising from deprotonation of three of the four phosphate OH groups." [] +subset: 3_STAR +synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC] +synonym: "GTP trianion" RELATED [ChEBI] +synonym: "guanosine 5'-triphosphate(3-)" RELATED [ChEBI] +xref: Beilstein:4285687 {source="Beilstein"} +xref: Gmelin:2507814 {source="Gmelin"} +is_a: CHEBI:37121 ! guanosine 5'-phosphate +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_acid_of CHEBI:37565 ! GTP(4-) +relationship: is_conjugate_base_of CHEBI:15996 ! GTP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKMLYUALXHKNFT-UUOKFMHZSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "520.15660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "519.96883" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:57603 name: ethanolaminium(1+) @@ -135150,6 +139795,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "128.10600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.03532" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1CCC(=O)N1" xsd:string +[Term] +id: CHEBI:57608 +name: CDP-ribitol(2-) +namespace: chebi_ontology +def: "Dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups." [] +subset: 3_STAR +synonym: "CDP-L-ribitol" RELATED [UniProt] +xref: MetaCyc:CPD-1111 +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: is_conjugate_base_of CHEBI:16022 ! CDP-ribitol +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H23N3O15P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPJKHFICSGCNIR-HRENORGGSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "535.292" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "535.06154" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]" xsd:string + [Term] id: CHEBI:57610 name: N(alpha),N(alpha)-dimethyl-L-histidine zwitterion @@ -135204,6 +139867,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CC(O)CC([O-])=O" xsd:string +[Term] +id: CHEBI:57632 +name: UDP-alpha-D-xylose(2-) +namespace: chebi_ontology +alt_id: CHEBI:59456 +def: "Dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups." [] +subset: 3_STAR +synonym: "UDP-alpha-D-xylose" RELATED [UniProt] +synonym: "UDP-alpha-D-xylose dianion" RELATED [ChEBI] +synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:140359 ! UDP-monosaccharide(2-) +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16082 ! UDP-alpha-D-xylose +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H20N2O16P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DQQDLYVHOTZLOR-OCIMBMBZSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "534.25990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "534.02990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:57643 name: 1,2-diacyl-sn-glycero-3-phosphocholine @@ -135369,6 +140054,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "605.33780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "605.06702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:57706 +name: 4-oxobutanoate +namespace: chebi_ontology +def: "The conjugate base of 4-oxobutanoic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "4-oxobutanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "succinate semialdehyde" RELATED [UniProt] +synonym: "succinate semialdehyde" RELATED [ChEBI] +is_a: CHEBI:35974 ! 4-oxo monocarboxylic acid anion +is_a: CHEBI:71944 ! aldehydic acid anion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16265 ! succinic semialdehyde +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UIUJIQZEACWQSV-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "101.08070" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.02442" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCC=O" xsd:string + [Term] id: CHEBI:57718 name: barbiturate(2-) @@ -135704,6 +140411,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "504.15720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "503.97392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" xsd:string +[Term] +id: CHEBI:57812 +name: CMP-N-acetyl-beta-neuraminate(2-) +namespace: chebi_ontology +def: "Dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] +subset: 3_STAR +synonym: "CMP-N-acetyl-beta-neuraminate" RELATED [UniProt] +synonym: "CMP-N-acetyl-beta-neuraminate dianion" RELATED [ChEBI] +synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:5899715 {source="Beilstein"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16556 ! CMP-N-acetyl-beta-neuraminic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H29N4O16P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TXCIAUNLDRJGJZ-BILDWYJOSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "612.43520" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "612.13272" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:57817 name: sphinganine(1+) @@ -135791,6 +140519,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@H]([NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:57847 +name: UDP-N-acetyl-D-galactosamine(2-) +namespace: chebi_ontology +def: "Dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "UDP-N-acetyl-D-galactosamine" RELATED [UniProt] +synonym: "UDP-N-acetyl-D-galactosamine dianion" RELATED [ChEBI] +synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:8530450 {source="Beilstein"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16650 ! UDP-N-acetyl-D-galactosamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H25N3O17P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LFTYTUAZOPRMMI-LDDHHVEYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "605.33780" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "605.06702" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:57852 name: prephenate(2-) @@ -136164,6 +140913,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "380.47970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "380.25713" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" xsd:string +[Term] +id: CHEBI:57945 +name: NADH(2-) +namespace: chebi_ontology +def: "Dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC] +synonym: "NADH" RELATED [UniProt] +synonym: "NADH dianion" RELATED [ChEBI] +xref: Beilstein:3869564 {source="Beilstein"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:17499 ! hydrogen donor +relationship: has_role CHEBI:23357 ! cofactor +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16908 ! NADH +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H27N7O14P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BOPGDPNILDQYTO-NNYOXOHSSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "663.42510" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "663.11022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:57947 name: creatine zwitterion @@ -136249,6 +141022,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCC([O-])=O" xsd:string +[Term] +id: CHEBI:57967 +name: ADP-D-ribose(2-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "ADP-D-ribose" RELATED [UniProt] +synonym: "D-ribofuranos-5-yl-ADP dianion" RELATED [ChEBI] +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16960 ! ADP-D-ribose +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H21N5O14P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SRNWOUGRCWSEMX-TYASJMOZSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "557.29990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "557.05712" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:57970 name: 1-acyl-sn-glycerol 3-phosphate(2-) @@ -136608,6 +141402,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C[C@H]([NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:58052 +name: UDP-alpha-D-glucuronate(3-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "UDP-alpha-D-glucuronate" RELATED [UniProt] +synonym: "UDP-alpha-D-glucuronate trianion" RELATED [ChEBI] +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +is_a: CHEBI:63551 ! carbohydrate acid derivative anion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17200 ! UDP-alpha-D-glucuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H19N2O18P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDYANYHVCAPMJV-LXQIFKJMSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "577.26150" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "577.01246" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:58053 name: IMP(2-) @@ -136975,6 +141789,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "284.224" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.08991" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O" xsd:string +[Term] +id: CHEBI:58189 +name: GDP(3-) +namespace: chebi_ontology +def: "A nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3." [] +subset: 3_STAR +synonym: "5'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC] +synonym: "GDP" RELATED [UniProt] +synonym: "GDP trianion" RELATED [ChEBI] +synonym: "guanosine 5'-diphosphate" RELATED [ChEBI] +synonym: "guanosine 5'-diphosphate trianion" RELATED [ChEBI] +synonym: "guanosine 5'-diphosphate(3-)" RELATED [ChEBI] +xref: PMID:18433830 {source="Europe PMC"} +xref: PMID:8632770 {source="Europe PMC"} +xref: Reaxys:4896956 {source="Reaxys"} +is_a: CHEBI:57930 ! nucleoside 5'-diphosphate(3-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:65180 ! GDP(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O11P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGWNDRXFNXRZMB-UUOKFMHZSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "440.17670" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "440.00250" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:58190 name: O-phosphonatoethanaminium(1-) @@ -137140,6 +141981,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "401.13740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.98037" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:58231 +name: CTP(3-) +namespace: chebi_ontology +def: "A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC] +synonym: "CTP trianion" RELATED [ChEBI] +synonym: "CTP(3-)" EXACT [UniProt] +synonym: "cytidine 5'-triphosphate" RELATED [ChEBI] +synonym: "cytidine 5'-triphosphate trianion" RELATED [ChEBI] +synonym: "cytidine 5'-triphosphate(3-)" RELATED [ChEBI] +is_a: CHEBI:59724 ! ribonucleoside triphosphate oxoanion +relationship: is_conjugate_base_of CHEBI:17677 ! CTP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N3O14P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCDQPRRSZKQHHS-XVFCMESISA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "480.13250" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.96268" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string + [Term] id: CHEBI:5827 name: hymexazol @@ -137398,6 +142261,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "101.10390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C1(CC1)C([O-])=O" xsd:string +[Term] +id: CHEBI:58367 +name: UDP-D-glucose(2-) +namespace: chebi_ontology +def: "An NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3." [] +subset: 3_STAR +synonym: "UDP-D-glucose dianion" RELATED [ChEBI] +synonym: "UDP-Glc(2-)" RELATED [ChEBI] +synonym: "uridine 5'-[3-D-glucopyranosyl diphosphate]" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:76533 ! NDP-alpha-D-glucose(2-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:18066 ! UDP-D-glucose +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H22N2O17P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSCJRCZFDFQWRP-RDKQLNKOSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "564.28590" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "564.04047" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:58369 name: dTDP(3-) @@ -137464,6 +142348,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "131.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1C[NH2+][C@@H](C1)C([O-])=O" xsd:string +[Term] +id: CHEBI:58376 +name: CMP-N-glycoloyl-beta-neuraminate(2-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "CMP-N-glycoloyl-beta-neuraminate" RELATED [UniProt] +synonym: "CMP-N-glycoloyl-beta-neuraminate" RELATED [ChEBI] +synonym: "CMP-N-glycoloyl-beta-neuraminate dianion" RELATED [ChEBI] +xref: Reaxys:8181656 {source="Reaxys"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:18098 ! CMP-N-glycoloyl-beta-neuraminic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H29N4O17P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOEWKBQADMRCLO-UIUGZIMDSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "628.43460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "628.12763" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:58389 name: trimethylammonium @@ -137671,6 +142576,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "450.25380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.04460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O" xsd:string +[Term] +id: CHEBI:58445 +name: anserine zwitterion +namespace: chebi_ontology +def: "Zwitterionic form of anserine." [] +subset: 3_STAR +synonym: "(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "anserine" RELATED [UniProt] +xref: MetaCyc:CPD-401 +is_a: CHEBI:27369 ! zwitterion +relationship: has_role CHEBI:75767 ! animal metabolite +relationship: is_tautomer_of CHEBI:18323 ! anserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYYIAHXIVFADCU-QMMMGPOBSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "240.25900" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.12224" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O" xsd:string + [Term] id: CHEBI:58448 name: L-thyroxine zwitterion @@ -138029,6 +142954,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O" xsd:string +[Term] +id: CHEBI:58589 +name: pyridoxine 5'-phosphate(2-) +namespace: chebi_ontology +def: "Dianion of pyridoxine 5'-phosphate." [] +subset: 3_STAR +synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "pyridoxine 5'-phosphate" RELATED [UniProt] +is_a: CHEBI:176894 ! vitamin B6 phosphate anion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:28803 ! pyridoxine 5'-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHOMFKWHIQZTHY-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "247.14190" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "247.02567" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(COP([O-])([O-])=O)c(CO)c1O" xsd:string + [Term] id: CHEBI:58608 name: 1,2-diacyl-sn-glycerol 3-phosphate(2-) @@ -138212,6 +143157,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "165.01810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.96055" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C(=C)OP([O-])([O-])=O" xsd:string +[Term] +id: CHEBI:58705 +name: N-acetyl-beta-neuraminate +namespace: chebi_ontology +def: "A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid." [] +subset: 3_STAR +synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC] +synonym: "N-acetyl-beta-neuraminate" EXACT [UniProt] +xref: Beilstein:4822969 {source="Beilstein"} +is_a: CHEBI:35757 ! monocarboxylic acid anion +is_a: CHEBI:63551 ! carbohydrate acid derivative anion +relationship: is_conjugate_base_of CHEBI:45744 ! N-acetyl-beta-neuraminic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H18NO9" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SQVRNKJHWKZAKO-PFQGKNLYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "308.26190" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.09870" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:58717 name: S-substituted L-cysteine zwitterion @@ -138231,6 +143196,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "120.151" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CS[*])C([O-])=O" xsd:string +[Term] +id: CHEBI:58720 +name: D-glucopyranuronate +namespace: chebi_ontology +def: "A carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid." [] +subset: 3_STAR +synonym: "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC] +synonym: "D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC] +synonym: "D-glucuronate" RELATED [UniProt] +xref: Beilstein:4189951 {source="Beilstein"} +is_a: CHEBI:33721 ! carbohydrate acid anion +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:47952 ! D-glucopyranuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMOLEFTQBMNLQ-AQKNRBDQSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "193.13150" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.03483" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" xsd:string + [Term] id: CHEBI:58756 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) @@ -141299,6 +146287,28 @@ subset: 3_STAR synonym: "peptide anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion +[Term] +id: CHEBI:60344 +name: ferroheme b(2-) +namespace: chebi_ontology +def: "Dicarboxylate anion of ferroheme b; major species at pH 7.3." [] +subset: 3_STAR +synonym: "[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC] +synonym: "heme b" RELATED [UniProt] +xref: MetaCyc:PROTOHEME {source="SUBMITTER"} +is_a: CHEBI:28965 ! dicarboxylic acid dianion +is_a: CHEBI:58941 ! cyclic tetrapyrrole anion +relationship: has_role CHEBI:23357 ! cofactor +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_base_of CHEBI:17627 ! ferroheme b +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H30FeN4O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KABFMIBPWCXCRK-RGGAHWMASA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "614.47100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "614.16274" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" xsd:string + [Term] id: CHEBI:60345 name: organic phosphoramidate anion @@ -141306,6 +146316,33 @@ namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25696 ! organic anion +[Term] +id: CHEBI:60377 +name: cytidine 5'-monophosphate(2-) +namespace: chebi_ontology +alt_id: CHEBI:58120 +def: "A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC] +synonym: "CMP" RELATED [UniProt] +synonym: "CMP dianion" RELATED [ChEBI] +synonym: "CMP(2-)" RELATED [ChEBI] +synonym: "Cytidine-5-monophosphate dianion" RELATED [ChEBI] +is_a: CHEBI:138238 ! pyrimidine ribonucleoside 5'-monophosphate(2-) +is_a: CHEBI:26443 ! pyrimidine ribonucleoside monophosphate +is_a: CHEBI:26446 ! pyrimidine ribonucleotide +is_a: CHEBI:37010 ! ribonucleoside 5'-monophosphate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17361 ! cytidine 5'-monophosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12N3O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IERHLVCPSMICTF-XVFCMESISA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "321.18060" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "321.03730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string + [Term] id: CHEBI:60389 name: alpha-L-galactose 1-phosphate(2-) @@ -142525,6 +147562,62 @@ subset: 3_STAR synonym: "angiotensin receptor antagonists" RELATED [ChEBI] is_a: CHEBI:49020 ! hormone antagonist +[Term] +id: CHEBI:61048 +name: ganglioside GM1 +namespace: chebi_ontology +def: "A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." [] +subset: 3_STAR +synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] +synonym: "(Neu5Ac)GM1" RELATED [ChEBI] +synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-octadecanoylsphingosine" RELATED [JCBN] +synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine" RELATED [JCBN] +synonym: "alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-N-stearoylsphingosine" RELATED [ChEBI] +synonym: "G(M1) Ganglioside" RELATED [ChemIDplus] +synonym: "Galbeta1->3GalNAcbeta1->4(Neu5Acalpha2->3)Galbeta1->4Glcbeta1->1-Cer" RELATED [ChEBI] +synonym: "Galbeta1->3GalNAcbeta1->4(NeuAcalpha2->3)Galbeta1->4Glc-Cer" RELATED [ChEBI] +synonym: "Ganglioside A2" RELATED [ChemIDplus] +synonym: "Ganglioside G4" RELATED [ChemIDplus] +synonym: "Ganglioside GGtet1" RELATED [ChemIDplus] +synonym: "Ganglioside GI" RELATED [ChemIDplus] +synonym: "Ganglioside GM1" EXACT [ChemIDplus] +synonym: "ganglioside GM1" EXACT [ChEBI] +synonym: "Ganglioside GM1 (18:1/18:0)" RELATED [HMDB] +synonym: "Ganglioside GM1a" RELATED [ChemIDplus] +synonym: "Ganglioside M1" RELATED [ChemIDplus] +synonym: "GM1" RELATED [ChEBI] +synonym: "GM1 ganglioside" RELATED [ChEBI] +synonym: "monosialoganglioside GM1" RELATED [ChEBI] +synonym: "Monosialosyl tetraglycosyl ceramide" RELATED [ChemIDplus] +synonym: "Sialosylganglio-N-tetraosylceramide" RELATED [ChemIDplus] +xref: CAS:37758-47-7 {source="ChemIDplus"} +xref: HMDB:HMDB0004856 +xref: PMID:1567198 {source="Europe PMC"} +xref: PMID:1724444 {source="Europe PMC"} +xref: PMID:17855742 {source="Europe PMC"} +xref: PMID:19221437 {source="Europe PMC"} +xref: PMID:2448252 {source="Europe PMC"} +xref: PMID:24841627 {source="Europe PMC"} +xref: PMID:27242221 {source="Europe PMC"} +xref: PMID:27485170 {source="Europe PMC"} +xref: PMID:7691279 {source="Europe PMC"} +xref: PMID:8120143 {source="Europe PMC"} +xref: PMID:8410057 {source="Europe PMC"} +xref: PMID:8448384 {source="Europe PMC"} +xref: Reaxys:7196494 {source="Reaxys"} +xref: Wikipedia:GM1 +is_a: CHEBI:18216 ! alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine +is_a: CHEBI:36543 ! sialotetraosylceramide +relationship: has_part CHEBI:142514 ! ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group +relationship: is_conjugate_acid_of CHEBI:73110 ! ganglioside GM1(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C73H131N3O31" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPJBWNIQKHGLAU-IQZHVAEDSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1546.82270" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1545.87665" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:61049 name: tacrolimus (anhydrous) @@ -142761,6 +147854,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "301.81200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.15461" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" xsd:string +[Term] +id: CHEBI:61204 +name: docosapentaenoic acid +namespace: chebi_ontology +def: "Any straight-chain, C22 fatty acid having five C=C double bonds." [] +subset: 3_STAR +synonym: "22:5" RELATED [ChEBI] +synonym: "C22:5" RELATED [ChEBI] +synonym: "docosapentaenoic acids" RELATED [ChEBI] +xref: PMID:12323085 {source="Europe PMC"} +xref: PMID:12323090 {source="Europe PMC"} +xref: PMID:17547694 {source="Europe PMC"} +xref: Wikipedia:Docosapentaenoic_acid +is_a: CHEBI:132543 ! fatty acid 22:5 +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:78053 ! docosapentaenoate + [Term] id: CHEBI:6121 name: ketamine @@ -143330,6 +148441,19 @@ xref: PMID:20846658 {source="Europe PMC"} is_a: CHEBI:26605 ! saponin is_a: CHEBI:35341 ! steroid +[Term] +id: CHEBI:61656 +name: cholesteryl glycoside +namespace: chebi_ontology +def: "A steroid glycoside in which the steroid component is cholesterol." [] +subset: 3_STAR +synonym: "cholesterol glycosides" RELATED [ChEBI] +synonym: "glycosyl cholesterol" RELATED [ChEBI] +synonym: "glycosyl cholesterols" RELATED [ChEBI] +xref: PMID:20143357 {source="Europe PMC"} +is_a: CHEBI:61655 ! steroid saponin +relationship: has_functional_parent CHEBI:16113 ! cholesterol + [Term] id: CHEBI:61660 name: organic sulfamate oxoanion @@ -143565,6 +148689,17 @@ xref: Wikipedia:Triterpenoid_saponin is_a: CHEBI:26605 ! saponin is_a: CHEBI:61777 ! terpene glycoside +[Term] +id: CHEBI:61870 +name: monounsaturated fatty aldehyde +namespace: chebi_ontology +def: "Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain." [] +subset: 3_STAR +synonym: "monounsaturated fatty acid aldehyde" RELATED [ChEBI] +synonym: "monounsaturated fatty acid aldehydes" RELATED [ChEBI] +synonym: "monounsaturated fatty aldehydes" RELATED [ChEBI] +is_a: CHEBI:35746 ! fatty aldehyde + [Term] id: CHEBI:61902 name: hydroxy fatty acyl-CoA @@ -144877,6 +150012,18 @@ synonym: "icosanoid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:23899 ! icosanoid +[Term] +id: CHEBI:62938 +name: hepoxilin anion +namespace: chebi_ontology +def: "Any straight-chain fatty acid anion that is the conjugate base of a mono-hydroxy epoxy icosatrienoic acid formed when the carboxy group of the carboxylic acid is deprotonated." [] +subset: 3_STAR +synonym: "hepoxilin anions" RELATED [ChEBI] +synonym: "hepoxilin(1-)" RELATED [ChEBI] +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:59203 ! straight-chain fatty acid anion +relationship: is_conjugate_base_of CHEBI:36200 ! hepoxilin + [Term] id: CHEBI:62941 name: glycosylceramide @@ -145526,6 +150673,41 @@ synonym: "pentose derivatives" RELATED [ChEBI] is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_functional_parent CHEBI:25901 ! pentose +[Term] +id: CHEBI:63410 +name: all-trans-retinyl ester +namespace: chebi_ontology +def: "A retintinyl ester in which all double bonds of the retinyl side-chain have trans-configuration." [] +subset: 3_STAR +synonym: "all-trans-retinyl esters" RELATED [ChEBI] +synonym: "an all-trans-retinyl ester" RELATED [UniProt] +xref: HMDB:HMDB0003598 +xref: KEGG:C02075 +xref: MetaCyc:All-trans-Retinyl-Esters +xref: PMID:12741839 {source="Europe PMC"} +xref: PMID:14529294 {source="Europe PMC"} +xref: PMID:14684738 {source="Europe PMC"} +xref: PMID:15929633 {source="Europe PMC"} +xref: PMID:16116091 {source="SUBMITTER"} +xref: PMID:16262246 {source="Europe PMC"} +xref: PMID:17158416 {source="Europe PMC"} +xref: PMID:18474598 {source="Europe PMC"} +xref: PMID:19490105 {source="SUBMITTER"} +xref: PMID:1951160 {source="Europe PMC"} +xref: PMID:31595490 {source="Europe PMC"} +xref: PMID:7115749 {source="Europe PMC"} +xref: PMID:7561157 {source="Europe PMC"} +xref: PMID:7581858 {source="Europe PMC"} +xref: PMID:8157860 {source="Europe PMC"} +is_a: CHEBI:12777 ! vitamin A +is_a: CHEBI:16179 ! retinyl ester +relationship: has_functional_parent CHEBI:17336 ! all-trans-retinol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H29O2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "313.45380" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.21676" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/COC([*])=O" xsd:string + [Term] id: CHEBI:63423 name: alditol derivative @@ -148555,6 +153737,24 @@ synonym: "TyrA(a) inhibitors" RELATED [ChEBI] xref: Wikipedia:Arogenate_dehydrogenase is_a: CHEBI:76857 ! EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor +[Term] +id: CHEBI:64431 +name: phosphatidylcholine 40:6 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain forty carbons in total with six double bonds." [] +subset: 3_STAR +synonym: "GPCho(40:6)" RELATED [ChEBI] +synonym: "PC 40:6" RELATED [ChEBI] +synonym: "PC(40:6)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H84NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "834.158" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "833.59346" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string + [Term] id: CHEBI:64433 name: phosphatidylcholine 36:2 @@ -148599,6 +153799,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "257.371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.17796" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31" xsd:string +[Term] +id: CHEBI:64446 +name: phosphatidylcholine 38:3 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons with 3 double bonds." [] +subset: 3_STAR +synonym: "GPCho(38:3)" RELATED [ChEBI] +synonym: "PC 38:3" RELATED [ChEBI] +synonym: "PC(38:3)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H86NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "812.152" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "811.60911" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string + [Term] id: CHEBI:64448 name: arsonate(1-) @@ -148745,6 +153963,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "760.07610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "759.57781" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string +[Term] +id: CHEBI:64519 +name: phosphatidylcholine 38:6 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 6 double bonds." [] +subset: 3_STAR +synonym: "GPCho(38:6)" RELATED [ChEBI] +synonym: "PC 38:6" RELATED [ChEBI] +synonym: "PC(38:6)" RELATED [ChEBI] +synonym: "phosphatidylcholine(38:6)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "806.10310" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "805.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string + [Term] id: CHEBI:64520 name: phosphatidylcholine 36:4 @@ -148764,6 +154001,63 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "782.08170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "781.56216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string +[Term] +id: CHEBI:64521 +name: phosphatidylcholine 40:7 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 7 double bonds." [] +subset: 3_STAR +synonym: "GPCho(40:7)" RELATED [ChEBI] +synonym: "PC 40:7" RELATED [ChEBI] +synonym: "PC(40:7)" RELATED [ChEBI] +synonym: "phosphatidylcholine(40:7)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H82NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "831.577820" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "831.57781" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string + +[Term] +id: CHEBI:64523 +name: phosphatidylcholine 36:3 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 3 double bonds." [] +subset: 3_STAR +synonym: "GPCho(36:3)" RELATED [ChEBI] +synonym: "PC 36:3" RELATED [ChEBI] +synonym: "PC(36.3)" RELATED [ChEBI] +synonym: "phosphatidylcholine(36:3)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H82NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "784.09750" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "783.57781" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O" xsd:string + +[Term] +id: CHEBI:64524 +name: phosphatidylcholine 40:5 +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 5 double bonds." [] +subset: 3_STAR +synonym: "GPCho(40:5)" RELATED [ChEBI] +synonym: "PC 40:5" RELATED [ChEBI] +synonym: "PC(40:5)" RELATED [ChEBI] +synonym: "phosphatidylcholine(40:5)" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H86NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "836.17210" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "835.60911" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O" xsd:string + [Term] id: CHEBI:64525 name: phosphatidylcholine 38:5 @@ -148993,6 +154287,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "543.332520" xsd:strin property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "543.33249" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]" xsd:string +[Term] +id: CHEBI:64569 +name: lysophosphatidylethanolamine 20:4 +namespace: chebi_ontology +def: "An acyl-sn-glycero-3-phosphoethanolamine in which the acyl group contains twenty carbons and four double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine." [] +subset: 3_STAR +synonym: "LPE 20:4" RELATED [ChEBI] +synonym: "LPE(20:4)" RELATED [HMDB] +synonym: "Lyso-PE(20:4)" RELATED [HMDB] +synonym: "LysoPE(20:4)" RELATED [HMDB] +synonym: "Lysophosphatidylethanolamine(20:4)" RELATED [HMDB] +synonym: "PE 20:4_0.0" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:64574 ! lysophosphatidylethanolamine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H44NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "501.594" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "501.28554" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O*)([H])COP(OCCN)(=O)O" xsd:string + [Term] id: CHEBI:64570 name: EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor @@ -149055,6 +154370,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "213.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.04022" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](CO[*])(COP(O)(=O)OCCN)O[*]" xsd:string +[Term] +id: CHEBI:64575 +name: lysophosphatidylethanolamine 18:1 +namespace: chebi_ontology +def: "A lysophosphatidylethanolamine in which the acyl group (position not specified) contains 18 carbons and 1 double bond." [] +subset: 3_STAR +synonym: "LPE 18:1" RELATED [ChEBI] +synonym: "LPE(18:1)" RELATED [ChEBI] +synonym: "Lyso-PE(18:1)" RELATED [ChEBI] +synonym: "LysoPE(18:1)" RELATED [ChEBI] +synonym: "Lysophosphatidylethanolamine(18:1)" RELATED [ChEBI] +synonym: "octadecenoyl-lysophosphatidylethanolamine" RELATED [ChEBI] +synonym: "octadecenoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI] +synonym: "PE 18:1_0.0" RELATED [ChEBI] +xref: PMID:19347970 {source="Europe PMC"} +is_a: CHEBI:64574 ! lysophosphatidylethanolamine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H46NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "479.301178" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.30119" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O*)([H])COP(OCCN)(=O)O" xsd:string + [Term] id: CHEBI:64577 name: flour treatment agent @@ -149227,6 +154565,15 @@ synonym: "diadenosine polyphosphates" RELATED [ChEBI] synonym: "diadenosyl polyphosphates" RELATED [ChEBI] is_a: CHEBI:47885 ! dinucleotide +[Term] +id: CHEBI:64608 +name: GDP-fucose +namespace: chebi_ontology +def: "A GDP-hexose in which the hexose component is a fucosyl residue." [] +subset: 3_STAR +synonym: "GDP-fucoses" RELATED [ChEBI] +is_a: CHEBI:21167 ! GDP-hexose + [Term] id: CHEBI:64611 name: ether lipid @@ -149526,6 +154873,14 @@ subset: 3_STAR synonym: "organic acids" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity +[Term] +id: CHEBI:64711 +name: purine nucleotide-sugar +namespace: chebi_ontology +def: "A nucleotide-sugar whose nucleobase is a purine." [] +subset: 3_STAR +is_a: CHEBI:25609 ! nucleotide-sugar + [Term] id: CHEBI:64712 name: trivalent inorganic cation @@ -149751,6 +155106,14 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "360.209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.04576" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" xsd:string +[Term] +id: CHEBI:64898 +name: anionic amino-acid residue +namespace: chebi_ontology +def: "An amino-acid residue carrying an overall negative charge." [] +subset: 3_STAR +is_a: CHEBI:64775 ! organic anionic group + [Term] id: CHEBI:64909 name: poison @@ -150459,6 +155822,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "426.48060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "426.19549" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O" xsd:string +[Term] +id: CHEBI:65180 +name: GDP(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate." [] +subset: 3_STAR +synonym: "5'-O-{[(hydroxyphosphinato)oxy]phosphinato}guanosine" EXACT IUPAC_NAME [IUPAC] +synonym: "GDP dianion" RELATED [ChEBI] +synonym: "guanosine 5'-diphosphate dianion" RELATED [ChEBI] +synonym: "guanosine 5'-diphosphate(2-)" RELATED [ChEBI] +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_acid_of CHEBI:58189 ! GDP(3-) +relationship: is_conjugate_base_of CHEBI:17552 ! GDP +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O11P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGWNDRXFNXRZMB-UUOKFMHZSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "441.18460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "441.00978" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:65190 name: first generation antipsychotic @@ -152805,6 +158189,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "164.96600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.96073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(F)(F)C(Cl)Cl" xsd:string +[Term] +id: CHEBI:68437 +name: 5,6,7,8-tetrahydrofolate(2-) +namespace: chebi_ontology +def: "A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3" [] +subset: 3_STAR +synonym: "(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "5,6,7,8-tetrahydrofolate" RELATED [UniProt] +xref: Reaxys:21098913 {source="Reaxys"} +is_a: CHEBI:28965 ! dicarboxylic acid dianion +is_a: CHEBI:67016 ! tetrahydrofolate +relationship: is_conjugate_base_of CHEBI:20506 ! 5,6,7,8-tetrahydrofolic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H21N7O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11?,12-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MSTNYGQPCMXVAQ-KIYNQFGBSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "443.41330" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "443.15643" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" xsd:string + [Term] id: CHEBI:68452 name: azole @@ -153259,6 +158663,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "163.23800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.06670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCSCCC(N)C(O)=O" xsd:string +[Term] +id: CHEBI:68671 +name: CMP-N-acyl-beta-neuraminate(2-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion obtained by deprotonation of the phospho and carboxy groups of any CMP-N-acyl-beta-neuraminic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "a CMP-N-acyl-beta-neuraminate" RELATED [UniProt] +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: is_conjugate_base_of CHEBI:16788 ! CMP-N-acyl-beta-neuraminic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26N4O16PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "597.401" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "597.10814" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](O)[C@@H](O)CO" xsd:string + [Term] id: CHEBI:6872 name: methylene blue @@ -155426,6 +160845,44 @@ synonym: "fatty acid synthase inhibitors" RELATED [ChEBI] xref: Wikipedia:Fatty-acid_synthase is_a: CHEBI:76878 ! EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor +[Term] +id: CHEBI:71488 +name: all-cis-8,11,14,17-icosatetraenoic acid +namespace: chebi_ontology +def: "An icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17." [] +subset: 3_STAR +synonym: "(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoic acid" RELATED [ChEBI] +synonym: "(8Z,11Z,14Z,17Z)-eicosatetraenoic acid" RELATED [ChEBI] +synonym: "(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(8Z,11Z,14Z,17Z)-icosatetraenoic acid" RELATED [ChEBI] +synonym: "(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoic acid" RELATED [ChEBI] +synonym: "(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoic acid" RELATED [ChEBI] +synonym: "8Z,11Z,14Z,17Z-eicosatetraenoic acid" RELATED [LIPID_MAPS] +synonym: "all-cis-8,11,14,17-eicosatetraenoic acid" RELATED [ChEBI] +synonym: "all-Z-8,11,14,17-eicosatetraenoic acid" RELATED [ChemIDplus] +synonym: "all-Z-8,11,14,17-icosatetraenoic acid" RELATED [ChEBI] +synonym: "ETA" RELATED [ChEBI] +synonym: "omega-3-arachidonic acid" RELATED [LIPID_MAPS] +xref: CAS:24880-40-8 {source="ChemIDplus"} +xref: HMDB:HMDB0002177 +xref: LIPID_MAPS_instance:LMFA01030818 {source="LIPID MAPS"} +xref: MetaCyc:CPD-8121 +xref: Patent:US2009082448 +xref: Patent:WO2008053340 +xref: PMID:9668087 {source="Europe PMC"} +xref: Reaxys:7533327 {source="Reaxys"} +is_a: CHEBI:25681 ! omega-3 fatty acid +is_a: CHEBI:36033 ! icosatetraenoic acid +relationship: has_role CHEBI:76946 ! fungal metabolite +relationship: is_conjugate_acid_of CHEBI:71563 ! all-cis-8,11,14,17-icosatetraenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HQPCSDADVLFHHO-LTKCOYKYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46690" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" xsd:string + [Term] id: CHEBI:71543 name: rotenoid @@ -155437,6 +160894,37 @@ xref: Wikipedia:Rotenoids is_a: CHEBI:72544 ! flavonoids is_a: CHEBI:72579 ! tetrahydrochromenochromene +[Term] +id: CHEBI:71563 +name: all-cis-8,11,14,17-icosatetraenoate +namespace: chebi_ontology +def: "An unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group." [] +subset: 3_STAR +synonym: "(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoate" RELATED [ChEBI] +synonym: "(8Z,11Z,14Z,17Z)-eicosatetraenoate" RELATED [ChEBI] +synonym: "(8Z,11Z,14Z,17Z)-eicosatetraenoate" RELATED [UniProt] +synonym: "(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(8Z,11Z,14Z,17Z)-icosatetraenoate" RELATED [ChEBI] +synonym: "(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoate" RELATED [ChEBI] +synonym: "(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoate" RELATED [ChEBI] +synonym: "all-cis-8,11,14,17-eicosatetraenoate" RELATED [ChEBI] +synonym: "all-Z-8,11,14,17-eicosatetraenoate" RELATED [ChEBI] +synonym: "all-Z-8,11,14,17-icosatetraenoate" RELATED [ChEBI] +synonym: "omega-3-arachidonate" RELATED [ChEBI] +xref: HMDB:HMDB0002177 +xref: MetaCyc:CPD-8121 +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:59203 ! straight-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:71488 ! all-cis-8,11,14,17-icosatetraenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HQPCSDADVLFHHO-LTKCOYKYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "303.45890" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.23295" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O" xsd:string + [Term] id: CHEBI:71629 name: nisin @@ -155814,6 +161302,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "792.0765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "791.54651" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" xsd:string +[Term] +id: CHEBI:71944 +name: aldehydic acid anion +namespace: chebi_ontology +def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of an aldehydic acid." [] +subset: 3_STAR +synonym: "aldehydic acid anions" RELATED [ChEBI] +synonym: "semi-aldehyde anion" RELATED [ChEBI] +synonym: "semi-aldehyde anions" RELATED [ChEBI] +synonym: "semialdehyde anion" RELATED [ChEBI] +synonym: "semialdehyde anions" RELATED [ChEBI] +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:26643 ! aldehydic acid + [Term] id: CHEBI:71989 name: ortho ester @@ -155893,6 +161395,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "221.208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)NC1C(O)OC(CO)C(O)C1O" xsd:string +[Term] +id: CHEBI:72057 +name: phosphatidylserine 34:0(1-) +namespace: chebi_ontology +def: "A 3-sn-phosphatidyl-L-serine(1-) in which the acyl groups at C-1 and C-2 contain 34 carbons in total and 0 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylserine(34:0)" RELATED [SUBMITTER] +synonym: "PS 34:0" RELATED [SUBMITTER] +synonym: "PS(34:0)" RELATED [SUBMITTER] +is_a: CHEBI:57262 ! 3-sn-phosphatidyl-L-serine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H77NO10P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "763.0138" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "762.52851" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:72290 name: pyrithiamine @@ -156001,6 +161519,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "718.0395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "717.56724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)([CH2-])CCO[P+]([O-])(=O)OC[C@@H](CO[*])O[*]" xsd:string +[Term] +id: CHEBI:72384 +name: lysophosphatidylethanolamine zwitterion 16:0 +namespace: chebi_ontology +def: "A lysophosphatidylethanolamine zwitterion in which the remaining acyl group (position not specified) contains 16 carbons and 0 double bonds." [] +subset: 3_STAR +synonym: "LPE 16:0" RELATED [SUBMITTER] +synonym: "LPE(16:0)" RELATED [SUBMITTER] +synonym: "lysophosphatidylethanolamine (16:0)" RELATED [SUBMITTER] +is_a: CHEBI:67274 ! lysophosphatidylethanolamine zwitterion +relationship: is_tautomer_of CHEBI:90452 ! lysophosphatidylethanolamine 16:0 +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H43NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "452.5446" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "452.27771" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]" xsd:string + [Term] id: CHEBI:72409 name: lysophosphatidylserine 18:1(1-) @@ -156162,6 +161697,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "758.6301351999999" xs property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "758.63018" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]" xsd:string +[Term] +id: CHEBI:72534 +name: sphingomyelin 42:2 +namespace: chebi_ontology +def: "A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 42 with 2 double bonds." [] +subset: 3_STAR +synonym: "SM 42:2" RELATED [SUBMITTER] +synonym: "SM(42:2)" RELATED [SUBMITTER] +synonym: "sphingomyelin(42:2)" RELATED [SUBMITTER] +is_a: CHEBI:64583 ! sphingomyelin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H93N2O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "812.6770828" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "812.67713" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]" xsd:string + [Term] id: CHEBI:72538 name: sphingomyelin 44:1 @@ -157000,6 +162551,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "43.025" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])([*])N([*])[*]" xsd:string +[Term] +id: CHEBI:73110 +name: ganglioside GM1(1-) +namespace: chebi_ontology +def: "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside." [] +subset: 3_STAR +synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine(1-)" RELATED [ChEBI] +synonym: "ganglioside GM1 (d18:1(4E)/18:0)" RELATED [UniProt] +synonym: "GM1" RELATED [SUBMITTER] +synonym: "GM1 ganglioside(1-)" RELATED [ChEBI] +synonym: "monosialoganglioside GM1" RELATED [SUBMITTER] +is_a: CHEBI:63551 ! carbohydrate acid derivative anion +is_a: CHEBI:88056 ! ganglioside GM1/1b(1-) +relationship: is_conjugate_base_of CHEBI:61048 ! ganglioside GM1 +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C73H130N3O31" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPJBWNIQKHGLAU-IQZHVAEDSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1545.81480" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1544.86938" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:73155 name: trienoic fatty acid @@ -158240,6 +163813,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "78.04890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*]" xsd:string +[Term] +id: CHEBI:74232 +name: phosphatidylinositol 34:0(1-) +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl groups at C-1 and C-2 contain 34 carbons in total and 0 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylinositol(34:0)" RELATED [SUBMITTER] +synonym: "PI 34:0" RELATED [SUBMITTER] +synonym: "PI(34:0)" RELATED [SUBMITTER] +is_a: CHEBI:57880 ! 1-phosphatidyl-1D-myo-inositol(1-) +relationship: is_conjugate_base_of CHEBI:190529 ! phosphatidylinositol 34:0 +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H82O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "838.07710" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "837.54930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:74234 name: EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor @@ -158271,6 +163861,23 @@ subset: 3_STAR synonym: "polymerization monomer" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role +[Term] +id: CHEBI:74240 +name: phosphatidylinositol 38:4(1-) +namespace: chebi_ontology +def: "A 1-phosphatidyl-1D-myo-inositol(1-) in which the acyl groups at C-1 and C-2 contain 38 carbons in total and 4 double bonds." [] +subset: 3_STAR +synonym: "phosphatidylinositol 38:4" RELATED [UniProt] +synonym: "phosphatidylinositol(38:4)" RELATED [SUBMITTER] +synonym: "PI 38:4" RELATED [SUBMITTER] +synonym: "PI(38:4)" RELATED [SUBMITTER] +is_a: CHEBI:57880 ! 1-phosphatidyl-1D-myo-inositol(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H82O13P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "886.122" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "885.54930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:74266 name: N-acylurea @@ -158457,6 +164064,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "648.09740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "647.62165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O" xsd:string +[Term] +id: CHEBI:74465 +name: lysophosphatidylinositol 18:0(1-) +namespace: chebi_ontology +def: "A lysophosphatidyl-1D-myo-inositol(1-) in which the remaining acyl group (position not specified) contains 18 carbons and 0 double bonds." [] +subset: 3_STAR +synonym: "LPI 18:0" RELATED [SUBMITTER] +synonym: "LPI(18:0)" RELATED [SUBMITTER] +synonym: "Lyso-PI(18:0)" RELATED [SUBMITTER] +synonym: "lysophosphatidylinositol(18:0)" RELATED [SUBMITTER] +is_a: CHEBI:68498 ! lysophosphatidyl-1D-myo-inositol(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H52O12P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "599.3196124" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "599.31964" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:74498 name: 5-fluoroorotic acid @@ -159840,6 +165464,26 @@ synonym: "peroxidases inhibitors" RELATED [ChEBI] xref: Wikipedia:Peroxidases is_a: CHEBI:76738 ! EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor +[Term] +id: CHEBI:7539 +name: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG_COMPOUND] +synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Neuraminic acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:5566098 {source="Beilstein"} +xref: CAS:114-04-5 {source="KEGG COMPOUND"} +xref: KEGG:C06469 +is_a: CHEBI:49018 ! neuraminic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CERZMXAJYMMUDR-QBTAGHCHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "267.23322" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.09542" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:75431 name: ghrelin @@ -161984,6 +167628,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "168.042" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.98237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]" xsd:string +[Term] +id: CHEBI:76533 +name: NDP-alpha-D-glucose(2-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of any NDP-alpha-D-glucose; major species at pH 7.3." [] +subset: 3_STAR +synonym: "an NDP-alpha-D-glucose" RELATED [UniProt] +xref: KEGG:C15541 {source="SUBMITTER"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H19O15P2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "453.208" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "453.01992" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:76551 name: N-nitrosoureas @@ -164793,6 +170452,30 @@ synonym: "pantothenic acid kinase inhibitors" RELATED [ChEBI] xref: Wikipedia:Pantothenate_kinase is_a: CHEBI:76881 ! EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor +[Term] +id: CHEBI:77222 +name: (6Z,9Z,12Z,15Z)-octadecatetraenoate +namespace: chebi_ontology +def: "A polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(18:4n3)" RELATED [ChEBI] +synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(6Z,9Z,12Z,15Z)-octadecatetraenoate" EXACT [UniProt] +synonym: "all-cis-octadeca-6,9,12,15-tetraenoate" RELATED [ChEBI] +synonym: "C18:4(omega-3)(1-)" RELATED [SUBMITTER] +synonym: "stearidonate" RELATED [ChEBI] +synonym: "stearidonate (18:4n3)" RELATED [ChEBI] +is_a: CHEBI:78050 ! octadecatetraenoate +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: is_conjugate_base_of CHEBI:32389 ! all-cis-octadeca-6,9,12,15-tetraenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H27O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JIWBIWFOSCKQMA-LTKCOYKYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "275.40630" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.20165" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" xsd:string + [Term] id: CHEBI:77255 name: EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor @@ -164809,6 +170492,28 @@ synonym: "lethal toxin inhibitors" RELATED [ChEBI] xref: Wikipedia:Anthrax_lethal_factor_endopeptidase is_a: CHEBI:59107 ! EC 3.4.24.* (metalloendopeptidase) inhibitor +[Term] +id: CHEBI:77268 +name: pristanate +namespace: chebi_ontology +def: "A methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2,6,10,14-tetramethylpentadecanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "2,6,10,14-tetramethylpentadecanoate" RELATED [UniProt] +xref: MetaCyc:PRISTANATE +xref: PMID:17613526 {source="SUBMITTER"} +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:67013 ! methyl-branched fatty acid anion +is_a: CHEBI:83976 ! 2-methyl fatty acid anion +relationship: is_conjugate_base_of CHEBI:51340 ! pristanic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H37O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAHGJZDQXIOYTH-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "297.49640" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "297.27990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O" xsd:string + [Term] id: CHEBI:77278 name: 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole @@ -164860,6 +170565,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "204.29100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.07212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CN2C[C@H](N=C2S1)c1ccccc1" xsd:string +[Term] +id: CHEBI:77286 +name: 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine +namespace: chebi_ontology +def: "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group has Z geochemistry." [] +subset: 3_STAR +synonym: "1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphocholine" RELATED [UniProt] +synonym: "1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [SUBMITTER] +is_a: CHEBI:17810 ! 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H20NO7PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "309.25280" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.09774" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O" xsd:string + [Term] id: CHEBI:77290 name: 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion @@ -165735,6 +171455,22 @@ synonym: "pyrrolidonyl peptidase inhibitors5-oxoprolyl-peptidase inhibitor" RELA xref: Wikipedia:Pyroglutamyl-peptidase_I is_a: CHEBI:77705 ! EC 3.4.19.* (omega-peptidase) inhibitor +[Term] +id: CHEBI:77709 +name: alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine(1-) +namespace: chebi_ontology +def: "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group on the Neu5Ac residue of beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. It is the major species at pH 7.3." [] +subset: 3_STAR +synonym: "a ganglioside GM1 (d18:1(4E))" RELATED [UniProt] +synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)" RELATED [ChEBI] +is_a: CHEBI:82639 ! alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) +relationship: is_conjugate_base_of CHEBI:18216 ! alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C56H95N3O31R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1306.357" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1305.59495" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C([O-])=O)O)O)O" xsd:string + [Term] id: CHEBI:77715 name: nasal decongestant @@ -166527,6 +172263,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "281.4534" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.24806" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string +[Term] +id: CHEBI:78050 +name: octadecatetraenoate +namespace: chebi_ontology +def: "A fatty acid anion containing 18 carbons and four double bonds. Formed by deprotonation of the carboxylic acid group. Major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:37810 ! octadecatetraenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H27O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "275.4058" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.20111" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + +[Term] +id: CHEBI:78053 +name: docosapentaenoate +namespace: chebi_ontology +def: "A polyunsaturated fatty acid anion that is the conjugate base of docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:61204 ! docosapentaenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H33O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "329.4962" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.24806" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:78055 name: hexacosenoate @@ -166557,6 +172323,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "327.4803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "327.23241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string +[Term] +id: CHEBI:78068 +name: tetracosenoate +namespace: chebi_ontology +def: "A monounsaturated fatty acid anion that is the conjugate base of tetracosenoic acid, arising from deprotonation of the carboxylic acid group. Major species at pH 7.3." [] +subset: 3_STAR +synonym: "tetracosenoate" EXACT [UniProt] +is_a: CHEBI:58950 ! very long-chain fatty acid anion +is_a: CHEBI:59203 ! straight-chain fatty acid anion +is_a: CHEBI:82680 ! monounsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:36032 ! tetracosenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H45O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "365.6129" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "365.34196" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:78072 name: icosatrienoate @@ -166635,6 +172418,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "401.43600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "401.10454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" xsd:string +[Term] +id: CHEBI:78090 +name: 1,2-dipalmitoylglycerol +namespace: chebi_ontology +def: "A 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid." [] +subset: 3_STAR +synonym: "1,2-dihexadecanoylglycerol" RELATED [UniProt] +synonym: "1,2-dihexadecanoylglycerol" RELATED [ChEBI] +synonym: "3-hydroxypropane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "DG(16:0/16:0/0:0)" RELATED [ChEBI] +synonym: "glyceryl 1,2-dihexadecanoate" RELATED [ChEBI] +synonym: "Glyceryl 1,2-dipalmitate" RELATED [ChemIDplus] +xref: CAS:40290-32-2 {source="ChemIDplus"} +xref: PMID:10320809 {source="SUBMITTER"} +xref: Reaxys:1730210 {source="Reaxys"} +is_a: CHEBI:142940 ! dihexadecanoylglycerol +is_a: CHEBI:49172 ! 1,2-diglyceride +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C35H68O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JEJLGIQLPYYGEE-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "568.91140" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.50668" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:78095 name: hexadecenoate @@ -167679,6 +173488,17 @@ synonym: "guanylyl cyclase inhibitors" RELATED [ChEBI] xref: Wikipedia:Guanylate_cyclase is_a: CHEBI:76716 ! EC 4.6.* (P-O lyase) inhibitor +[Term] +id: CHEBI:78679 +name: D-ribose 5-phosphate +namespace: chebi_ontology +def: "A ribose monophosphate that is D-ribose substituted at position 5 by a phosphate group. It is an intermediate in the pentose phosphate pathway." [] +subset: 3_STAR +xref: PMID:6699001 {source="Europe PMC"} +is_a: CHEBI:35159 ! ribose monophosphate +relationship: has_functional_parent CHEBI:16988 ! D-ribose +relationship: has_role CHEBI:78675 ! fundamental metabolite + [Term] id: CHEBI:78681 name: tropomyosin-related kinase B receptor antagonist @@ -167814,6 +173634,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "331.27690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.06920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O" xsd:string +[Term] +id: CHEBI:78717 +name: UDP-alpha-D-galactosamine(1-) +namespace: chebi_ontology +def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group." [] +subset: 3_STAR +synonym: "UDP-alpha-D-galactosamine" RELATED [UniProt] +xref: KEGG:C02467 {source="SUBMITTER"} +is_a: CHEBI:59737 ! nucleotide-sugar oxoanion +relationship: is_conjugate_base_of CHEBI:16846 ! UDP-alpha-D-galactosamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24N3O16P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYKLRRKFBPBYEI-KBQKSTHMSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "564.30960" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "564.06373" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:78718 name: UDP-alpha-D-glucosamine(1-) @@ -168064,6 +173902,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "241.39010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.21730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCC([O-])=O" xsd:string +[Term] +id: CHEBI:78796 +name: nonadecanoate +namespace: chebi_ontology +def: "A nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3." [] +subset: 3_STAR +synonym: "nonadecanoate" EXACT [UniProt] +is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion +is_a: CHEBI:78892 ! fatty acid anion 19:0 +relationship: has_role CHEBI:76946 ! fungal metabolite +relationship: is_conjugate_base_of CHEBI:39246 ! nonadecanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H37O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISYWECDDZWTKFF-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "297.49640" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "297.27990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCC([O-])=O" xsd:string + [Term] id: CHEBI:78802 name: diarylheptanoid @@ -168097,6 +173954,27 @@ synonym: "C. elegans metabolites" RELATED [ChEBI] synonym: "Caenorhabditis elegans metabolites" RELATED [ChEBI] is_a: CHEBI:78803 ! nematode metabolite +[Term] +id: CHEBI:78813 +name: 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion +namespace: chebi_ontology +def: "A phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3." [] +subset: 3_STAR +synonym: "1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion" RELATED [SUBMITTER] +synonym: "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt] +synonym: "2-azaniumylethyl (2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "2-azaniumylethyl (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propyl phosphate" RELATED [IUPAC] +xref: PMID:17652094 {source="SUBMITTER"} +is_a: CHEBI:71720 ! phosphatidylethanolamine 34:1 zwitterion +relationship: is_tautomer_of CHEBI:82839 ! 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DVXMEPWDARXHCX-OTMQOFQLSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "717.99640" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "717.53086" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]" xsd:string + [Term] id: CHEBI:78833 name: 11-HETE(1-) @@ -168225,6 +174103,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C1(O)CCC(C)=CC1" xsd:string +[Term] +id: CHEBI:78892 +name: fatty acid anion 19:0 +namespace: chebi_ontology +def: "A fatty acid anion containing 19 carbons and 0 double bonds. Major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:58953 ! saturated fatty acid anion +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H37O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "297.4959" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "297.27936" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:78897 name: trypan blue @@ -168458,6 +174350,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "340.40100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.13176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" xsd:string +[Term] +id: CHEBI:79048 +name: L-glucuronic acid +namespace: chebi_ontology +def: "The L-enantiomer of glucuronic acid." [] +subset: 3_STAR +is_a: CHEBI:24298 ! glucuronic acid +relationship: is_enantiomer_of CHEBI:4178 ! D-glucuronic acid + +[Term] +id: CHEBI:79049 +name: L-glucopyranuronic acid +namespace: chebi_ontology +def: "The pyranose form of L-glucuronic acid." [] +subset: 3_STAR +synonym: "L-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:79048 ! L-glucuronic acid +relationship: is_enantiomer_of CHEBI:47952 ! D-glucopyranuronic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMOLEFTQBMNLQ-LSGJAIDOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "194.13940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.04265" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O" xsd:string + [Term] id: CHEBI:79056 name: plasticiser @@ -173752,6 +179670,25 @@ synonym: "phytochrome chromophores" RELATED [ChEBI] xref: PMID:2909515 {source="Europe PMC"} is_a: CHEBI:23240 ! chromophore +[Term] +id: CHEBI:82639 +name: alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) +namespace: chebi_ontology +alt_id: CHEBI:82938 +def: "An anionic ganglioside that is the conjugate base alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "a ganglioside GM1" RELATED [UniProt] +synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)" RELATED [ChEBI] +synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)" RELATED [SUBMITTER] +xref: PMID:12629211 {source="SUBMITTER"} +xref: PMID:15502825 {source="SUBMITTER"} +is_a: CHEBI:79346 ! anionic ganglioside +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H66N3O31R2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1096.966" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1096.36803" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O" xsd:string + [Term] id: CHEBI:82663 name: elemental iron @@ -174125,6 +180062,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "325.487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "325.26169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[*])NC([*])=O" xsd:string +[Term] +id: CHEBI:82839 +name: 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively." [] +subset: 3_STAR +synonym: "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate" RELATED [IUPAC] +synonym: "1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI] +synonym: "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID_MAPS] +synonym: "GPEtn(18:1/16:0)" RELATED [HMDB] +synonym: "GPEtn(18:1n9/16:0)" RELATED [HMDB] +synonym: "GPEtn(18:1w9/16:0)" RELATED [HMDB] +synonym: "GPEtn(34:1)" RELATED [HMDB] +synonym: "PE(18:1(9Z)/16:0)" RELATED [LIPID_MAPS] +synonym: "PE(18:1/16:0)" RELATED [LIPID_MAPS] +synonym: "PE(18:1n9/16:0)" RELATED [HMDB] +synonym: "PE(18:1w9/16:0)" RELATED [HMDB] +synonym: "PE(34:1)" RELATED [HMDB] +synonym: "Phosphatidylethanolamine(18:1/16:0)" RELATED [HMDB] +synonym: "Phosphatidylethanolamine(18:1n9/16:0)" RELATED [HMDB] +synonym: "Phosphatidylethanolamine(18:1w9/16:0)" RELATED [HMDB] +synonym: "Phosphatidylethanolamine(34:1)" RELATED [HMDB] +xref: HMDB:HMDB0009055 +xref: LIPID_MAPS_instance:LMGP02010099 {source="LIPID MAPS"} +xref: Reaxys:7324684 {source="Reaxys"} +is_a: CHEBI:64674 ! 1,2-diacyl-sn-glycero-3-phosphoethanolamine +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +relationship: has_functional_parent CHEBI:16196 ! oleic acid +relationship: is_tautomer_of CHEBI:78813 ! 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H76NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DVXMEPWDARXHCX-OTMQOFQLSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "717.99640" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "717.53086" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OCCN" xsd:string + [Term] id: CHEBI:82847 name: N-hexacosenoylsphingosine @@ -174356,6 +180331,57 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "718.94070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "718.45845" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC" xsd:string +[Term] +id: CHEBI:82929 +name: 1,2-dipalmitoyl-sn-glycerol +namespace: chebi_ontology +def: "A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl)." [] +subset: 3_STAR +synonym: "(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate" RELATED [ChemIDplus] +synonym: "1,2-dihexadecanoyl-sn-glycerol" RELATED [UniProt] +synonym: "DAG(16:0/16:0)" RELATED [HMDB] +synonym: "DAG(32:0)" RELATED [HMDB] +synonym: "DG(16:0/16:0)" RELATED [HMDB] +synonym: "DG(16:0/16:0/0:0)" RELATED [LIPID_MAPS] +synonym: "DG(32:0)" RELATED [HMDB] +synonym: "Diacylglycerol(16:0/16:0)" RELATED [HMDB] +synonym: "Diacylglycerol(32:0)" RELATED [HMDB] +xref: CAS:30334-71-5 {source="ChemIDplus"} +xref: HMDB:HMDB0007098 +xref: LIPID_MAPS_instance:LMGL02010009 {source="LIPID MAPS"} +xref: Reaxys:3597346 {source="Reaxys"} +is_a: CHEBI:17815 ! 1,2-diacyl-sn-glycerol +is_a: CHEBI:78090 ! 1,2-dipalmitoylglycerol +relationship: has_role CHEBI:75771 ! mouse metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C35H68O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JEJLGIQLPYYGEE-XIFFEERXSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "568.91140" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.50668" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC" xsd:string + +[Term] +id: CHEBI:82957 +name: 3-hydroxyisovalerate +namespace: chebi_ontology +def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid." [] +subset: 3_STAR +synonym: "3-hydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "3-hydroxy-3-methylbutyrate" RELATED [ChEBI] +synonym: "beta-hydroxyisovalerate" RELATED [ChEBI] +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:37084 ! 3-hydroxyisovaleric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AXFYFNCPONWUHW-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "117.12370" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05572" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)CC([O-])=O" xsd:string + [Term] id: CHEBI:82978 name: paliperidone @@ -178759,6 +184785,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "218.25180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC1(C(=O)NCNC1=O)c1ccccc1" xsd:string +[Term] +id: CHEBI:84123 +name: advanced glycation end-product +namespace: chebi_ontology +def: "Carbohydrate derivatives resulting from the non-enzymatic glycosylation of proteins. They result in cells becoming stiffer and more prone to damage and premature aging." [] +subset: 3_STAR +synonym: "advanced glycation end-products" RELATED [ChEBI] +synonym: "AGE" RELATED [ChEBI] +synonym: "AGEs" RELATED [ChEBI] +xref: PMID:21116609 {source="Europe PMC"} +xref: PMID:21659759 {source="Europe PMC"} +xref: PMID:21909978 {source="Europe PMC"} +xref: PMID:23129015 {source="Europe PMC"} +xref: PMID:23404649 {source="Europe PMC"} +xref: PMID:23745547 {source="Europe PMC"} +xref: PMID:24173721 {source="Europe PMC"} +xref: PMID:24370182 {source="Europe PMC"} +xref: PMID:24624331 {source="Europe PMC"} +xref: PMID:24771986 {source="Europe PMC"} +xref: PMID:25172739 {source="Europe PMC"} +xref: PMID:25438650 {source="Europe PMC"} +xref: Wikipedia:Advanced_glycation_end-product +is_a: CHEBI:63299 ! carbohydrate derivative + [Term] id: CHEBI:84124 name: D-tyrosine derivative @@ -179476,6 +185526,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "699.98110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "699.52029" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" xsd:string +[Term] +id: CHEBI:84555 +name: 1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine +namespace: chebi_ontology +def: "A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively." [] +subset: 3_STAR +synonym: "(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "1-(1-enyl-stearoyl)-2-linoleoyl-GPC" RELATED [ChEBI] +synonym: "1-(1-enyl-stearoyl)-2-linoleoyl-GPC (P-18:0/18:2)" RELATED [ChEBI] +synonym: "1-(1-Enyl-stearoyl)-2-linoleoyl-sn-glycero-3-phosphocholine" RELATED [HMDB] +synonym: "GPC(P-18:0/18:2)" RELATED [ChEBI] +synonym: "PC(P-18:0/18:2(9Z,12Z))" RELATED [LIPID_MAPS] +synonym: "PC(P-18:0/18:2)" RELATED [LIPID_MAPS] +xref: HMDB:HMDB0011244 +xref: LIPID_MAPS_instance:LMGP01030058 {source="LIPID MAPS"} +xref: PMID:24023812 {source="Europe PMC"} +is_a: CHEBI:77286 ! 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine +is_a: CHEBI:85862 ! phosphatidylcholine (P-36:2) +relationship: has_functional_parent CHEBI:17351 ! linoleic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H84NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,39-36-/t43-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWPOLLAYFXIWOQ-PXSMKGAESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "770.116" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "769.59854" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC" xsd:string + [Term] id: CHEBI:84561 name: 2,4-dinitrophenol(1-) @@ -179736,6 +185814,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "100.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.00213" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)\\N=C(/N([*])[*])N([*])[*]" xsd:string +[Term] +id: CHEBI:84797 +name: 1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine +namespace: chebi_ontology +def: "A phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively." [] +subset: 3_STAR +synonym: "(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "PC(16:0/22:6(4E,7E,10E,13E,16E,19E))" RELATED [LIPID_MAPS] +synonym: "PC(16:0/22:6)" RELATED [LIPID_MAPS] +xref: LIPID_MAPS_instance:LMGP01010650 {source="LIPID MAPS"} +is_a: CHEBI:64519 ! phosphatidylcholine 38:6 +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H80NO8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8+,16-14+,21-20+,24-23+,29-27+,35-33+/t44-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IESVDEZGAHUQJU-PYFUMDFMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "806.10310" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "805.56216" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\CC" xsd:string + [Term] id: CHEBI:84846 name: 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine @@ -181012,6 +187111,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "298.46080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.25079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCC(O)C\\C=C/CCCCCCCC(O)=O" xsd:string +[Term] +id: CHEBI:85688 +name: diacylglycerol 32:0 +namespace: chebi_ontology +def: "A diglyceride in which the two acyl groups contain a total of 32 carbons and 0 double bond." [] +subset: 3_STAR +synonym: "DG (32:0)" RELATED [ChEBI] +synonym: "diacylglycerol (32:0)" RELATED [ChEBI] +is_a: CHEBI:18035 ! diglyceride +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C35H68O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "568.9114" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.50668" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OCC(CO[*])O[*]" xsd:string + [Term] id: CHEBI:85727 name: triacylglycerol 49:2 @@ -181178,6 +187292,19 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "744.0337" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "743.54651" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" xsd:string +[Term] +id: CHEBI:85862 +name: phosphatidylcholine (P-36:2) +namespace: chebi_ontology +def: "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the unspecified alk-1-enyl and acyl groups at positions 1 and 2 contain 36 carbon atoms in total with 2 additional double bonds in the acyl moiety." [] +subset: 3_STAR +is_a: CHEBI:17810 ! 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H84NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "770.114022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "769.59854" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O" xsd:string + [Term] id: CHEBI:86139 name: N-methyl-L-alpha-amino acid zwitterion @@ -181204,6 +187331,23 @@ synonym: "Rattus norvegicus metabolite" RELATED [ChEBI] synonym: "Rattus norvegicus metabolites" RELATED [ChEBI] is_a: CHEBI:75768 ! mammalian metabolite +[Term] +id: CHEBI:86267 +name: nitrotyrosine +namespace: chebi_ontology +def: "A tyrosine derivative that is tyrosine substituted by a nitro group at unspecified position. A \"closed\" class." [] +subset: 3_STAR +synonym: "nitrotyrosines" RELATED [ChEBI] +xref: Wikipedia:Nitrotyrosine +is_a: CHEBI:35716 ! C-nitro compound +is_a: CHEBI:62761 ! tyrosine derivative +is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10N2O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "226.18610" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "226.05897" xsd:string + [Term] id: CHEBI:86297 name: picrate anion @@ -182953,6 +189097,14 @@ xref: Wikipedia:Cyanotoxin is_a: CHEBI:27026 ! toxin is_a: CHEBI:76969 ! bacterial metabolite +[Term] +id: CHEBI:88056 +name: ganglioside GM1/1b(1-) +namespace: chebi_ontology +def: "An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of any member of the GM1/1b family of gangliosides; major species at pH 7.3. GM1/1b ganglioside head groups include 4 neutral sugar groups and 1 sialic acid group." [] +subset: 3_STAR +is_a: CHEBI:79346 ! anionic ganglioside + [Term] id: CHEBI:88061 name: polyamine @@ -183712,6 +189864,61 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "142.239" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "142.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(CC(C)C)CC(C)C" xsd:string +[Term] +id: CHEBI:89446 +name: Lactosylceramide (d18:1/12:0) +namespace: chebi_ontology +subset: 2_STAR +synonym: "1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-Ceramide" RELATED [HMDB] +synonym: "1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide" RELATED [HMDB] +synonym: "1-O-(4-O-beta-delta-Galactopyranosyl-beta-delta-glucopyranosyl)-Ceramide" RELATED [HMDB] +synonym: "1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide" RELATED [HMDB] +synonym: "1ylce-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide" RELATED [HMDB] +synonym: "beta-D-Galactosyl-1,4-beta-D-Glucosylceramide" RELATED [HMDB] +synonym: "beta-delta-Galactosyl-1,4-beta-delta-glucosramide" RELATED [HMDB] +synonym: "beta-delta-Galactosyl-1,4-beta-delta-Glucosylceramide" RELATED [HMDB] +synonym: "CDH" RELATED [HMDB] +synonym: "CDw17 antigen" RELATED [HMDB] +synonym: "Cytolipin H" RELATED [HMDB] +synonym: "D-Galactosyl-1,4-beta-D-glucosylceramide" RELATED [HMDB] +synonym: "delta-Galactosyl-1,4-beta-delta-glucosylceramide" RELATED [HMDB] +synonym: "Gal-beta1->4Glc-beta1->1'Cer" RELATED [HMDB] +synonym: "LacCer" RELATED [HMDB] +synonym: "LacCer(d18:1/12:0)" RELATED [HMDB] +synonym: "Lactosyl ceramide (d18:1/12:0)" RELATED [HMDB] +synonym: "Lactosyl-N-acylsphingosine" RELATED [HMDB] +synonym: "Lactosylceramide" RELATED [HMDB] +synonym: "N-(Dodecanoyl)-1-b-lactosyl-sphing-4-enine" RELATED [HMDB] +synonym: "N-(Dodecanoyl)-1-beta-lactosyl-sphing-4-enine" RELATED [HMDB] +synonym: "N-[(2S,3R,4E)-1-{[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC] +synonym: "N-Lignoceryl sphingosyl lactoside" RELATED [HMDB] +xref: CAS:4682-48-8 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0004866 +xref: LIPID_MAPS_instance:LMSP0501AB02 {source="LIPID MAPS"} +xref: MetaCyc:CYTOLIPIN_H +xref: PMID:10320813 {source="Europe PMC"} +xref: PMID:12070301 {source="Europe PMC"} +xref: PMID:12409508 {source="Europe PMC"} +xref: PMID:12417418 {source="Europe PMC"} +xref: PMID:12438625 {source="Europe PMC"} +xref: PMID:12486134 {source="Europe PMC"} +xref: PMID:12566244 {source="Europe PMC"} +xref: PMID:12829005 {source="Europe PMC"} +xref: PMID:15918012 {source="Europe PMC"} +xref: PMID:16166299 {source="Europe PMC"} +xref: PMID:178813 {source="Europe PMC"} +xref: PMID:3396945 {source="Europe PMC"} +xref: PMID:403037 {source="Europe PMC"} +xref: PMID:9106497 {source="Europe PMC"} +is_a: CHEBI:62941 ! glycosylceramide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H79NO13" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36-,37+,38+,39?,40+,41+,42-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KNWHKVBHCLQVFX-QXWNENIHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "806.077" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "805.55514" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCC" xsd:string + [Term] id: CHEBI:89484 name: 4-heptanone @@ -183778,6 +189985,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "318.284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.06406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C(=O)C2=C3C(NC=C3C=4C(=O)C(=O)C(C)=C5NC=C2C54)=C1C" xsd:string +[Term] +id: CHEBI:89825 +name: 5-Hydroxytryptophol +namespace: chebi_ontology +subset: 2_STAR +synonym: "3-(2-hydroxyethyl)-1H-indol-5-ol" RELATED [HMDB] +synonym: "5-HTOL" RELATED [HMDB] +synonym: "5-Hydroxy-1H-indole-3-ethanol" RELATED [HMDB] +synonym: "5-Hydroxy-1H-Indole-3-ethanol(9CI)" RELATED [HMDB] +synonym: "5-Hydroxy-3-indole" RELATED [HMDB] +synonym: "5-Hydroxy-3-indoleacetic acid" RELATED [HMDB] +synonym: "5-Hydroxy-indole-acetic acid" RELATED [HMDB] +synonym: "5-Hydroxyindoacetic acid" RELATED [HMDB] +synonym: "5-Hydroxyindol" RELATED [HMDB] +synonym: "5-Hydroxyindolacetate" RELATED [HMDB] +synonym: "5-Hydroxyindolacetic acid" RELATED [HMDB] +synonym: "5-Hydroxyindole-3-ethanol" RELATED [HMDB] +synonym: "5-Hydroxyindole-acetic acid" RELATED [HMDB] +synonym: "Hydroxyindoleacetic acid" RELATED [HMDB] +synonym: "Hydroxytryptophol" RELATED [HMDB] +xref: CAS:154-02-9 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0001855 +xref: PMID:1184685 {source="Europe PMC"} +xref: PMID:15258112 {source="Europe PMC"} +xref: PMID:24023812 {source="Europe PMC"} +xref: PMID:6201590 {source="Europe PMC"} +xref: PMID:639316 {source="Europe PMC"} +is_a: CHEBI:24828 ! indoles +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KQROHCSYOGBQGJ-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "177.200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "177.07898" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=C2C(=C1)NC=C2CCO)O" xsd:string + [Term] id: CHEBI:8984 name: sodium dodecyl sulfate @@ -184154,6 +190397,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "292.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "291.01964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)[O-])Cl)O" xsd:string +[Term] +id: CHEBI:90452 +name: lysophosphatidylethanolamine 16:0 +namespace: chebi_ontology +def: "A lysophosphatidylethanolamine in which the acyl group has a fully saturated C16 chain and is attached to the glycero moiety at either position 1 or 2." [] +subset: 3_STAR +synonym: "Hexadecanoyl-lysophosphatidylethanolamine" RELATED [ChEBI] +synonym: "hexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI] +synonym: "LPE 16:0" RELATED [ChEBI] +synonym: "LPE(16:0)" RELATED [ChEBI] +synonym: "Lyso-PE(16:0)" RELATED [ChEBI] +synonym: "LysoPE(16:0)" RELATED [ChEBI] +synonym: "Lysophosphatidylethanolamine(16:0)" RELATED [ChEBI] +synonym: "PE 16:0_0.0" RELATED [ChEBI] +is_a: CHEBI:64574 ! lysophosphatidylethanolamine +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_tautomer_of CHEBI:72384 ! lysophosphatidylethanolamine zwitterion 16:0 +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H44NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "453.551" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "453.28554" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O*)([H])COP(OCCN)(=O)O" xsd:string + [Term] id: CHEBI:90582 name: hexadecatrienoate diff --git a/chebi_slim.owl b/chebi_slim.owl index fa0cb8e..9b453d1 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-01-11") + +Annotation(owl:versionInfo "2024-01-21") Declaration(Class()) Declaration(Class()) @@ -42,10 +42,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -97,6 +99,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -107,11 +110,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -172,12 +179,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -197,6 +207,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -209,8 +223,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -223,15 +242,38 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -247,6 +289,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -292,15 +336,21 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -324,6 +374,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -343,6 +395,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -355,6 +409,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -363,10 +419,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -375,6 +433,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -384,6 +443,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -418,6 +478,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -432,6 +493,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -460,6 +523,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -501,15 +565,30 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -517,6 +596,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -529,6 +609,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -574,6 +655,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -583,6 +665,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -596,6 +679,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -627,9 +712,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -638,6 +725,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -689,6 +777,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -705,6 +794,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -725,6 +815,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -746,6 +837,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -781,6 +873,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -795,6 +888,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -805,6 +899,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -816,6 +911,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -866,12 +962,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -916,6 +1014,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -923,6 +1022,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -934,6 +1034,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -943,6 +1044,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -959,7 +1061,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -971,6 +1075,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1001,6 +1106,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1010,6 +1117,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1053,12 +1161,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1073,10 +1183,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1104,6 +1216,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1150,11 +1263,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1164,6 +1281,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1208,9 +1326,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1226,6 +1347,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1238,6 +1361,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1246,6 +1370,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1273,6 +1400,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1432,6 +1560,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1592,6 +1721,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1640,6 +1771,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1729,6 +1862,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1747,6 +1881,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1789,6 +1924,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1862,6 +1998,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2038,6 +2175,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2072,6 +2210,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2184,6 +2323,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2210,6 +2350,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2271,6 +2412,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2287,6 +2429,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2369,6 +2512,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2396,6 +2540,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2468,6 +2613,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2685,11 +2834,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2703,6 +2856,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2754,6 +2908,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2774,6 +2932,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2808,6 +2968,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3083,6 +3244,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3232,11 +3394,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3423,6 +3587,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3458,6 +3623,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3523,6 +3690,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3749,8 +3917,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3767,6 +3937,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3801,6 +3972,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3858,6 +4030,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3869,6 +4044,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4019,12 +4195,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4092,6 +4270,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4122,6 +4301,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4136,6 +4317,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4176,6 +4358,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4196,6 +4379,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4372,6 +4556,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4609,6 +4794,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4732,6 +4918,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4760,6 +4947,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4788,6 +4976,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4832,6 +5021,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4852,6 +5042,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4975,6 +5166,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5018,6 +5210,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5159,7 +5352,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5323,6 +5518,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5357,6 +5553,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5437,6 +5634,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5517,6 +5715,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5580,6 +5779,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5594,6 +5794,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5631,6 +5833,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5650,6 +5853,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5700,6 +5904,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5766,6 +5971,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5781,6 +5987,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5794,11 +6001,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5807,6 +6017,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5822,10 +6033,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5843,10 +6056,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5864,6 +6079,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5880,11 +6096,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5896,9 +6114,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5909,6 +6129,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5923,11 +6144,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6101,7 +6325,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6162,6 +6388,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6176,6 +6403,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6208,6 +6436,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6222,6 +6451,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6276,6 +6506,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6317,6 +6548,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6441,8 +6673,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6451,7 +6685,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6461,9 +6699,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6474,6 +6714,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6490,6 +6731,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6502,6 +6744,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6532,6 +6775,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6627,6 +6871,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6646,6 +6891,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6717,7 +6963,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6741,14 +6989,17 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6756,6 +7007,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6793,6 +7045,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6852,8 +7105,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6863,6 +7118,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6911,6 +7167,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6996,6 +7253,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7146,9 +7404,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7186,6 +7447,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7227,11 +7489,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7290,6 +7556,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7297,6 +7564,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7304,14 +7572,17 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7322,6 +7593,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7520,6 +7793,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7537,6 +7811,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7549,6 +7824,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7760,6 +8037,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7793,6 +8071,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7806,6 +8085,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7861,6 +8141,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7872,8 +8153,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7970,6 +8253,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8001,8 +8285,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8014,6 +8300,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -9748,6 +10035,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-sn-phosphatidyl-L-serine) + +AnnotationAssertion( "A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H12NO10PR2") +AnnotationAssertion( "313.156") +AnnotationAssertion( "313.01988") +AnnotationAssertion( "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O") +AnnotationAssertion( "CHEBI:64388") +AnnotationAssertion( "KEGG:C02737") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP03010000") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phospho-L-serine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2-diacyl-sn-glycerol 3-phospho-L-serine") +AnnotationAssertion(Annotation( "ChEBI") "1-D-phosphatidyl-L-serine") +AnnotationAssertion(Annotation( "ChEBI") "3-L-phosphatidyl-L-serine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-O-sn-phosphatidyl-L-serine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-sn-phosphatidyl-L-serines") +AnnotationAssertion(Annotation( "ChEBI") "L-alpha-phosphatidylserine") +AnnotationAssertion( "CHEBI:11750") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-sn-phosphatidyl-L-serine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (3-hydroxy-3-methylglutaryl-CoA) AnnotationAssertion( "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid.") @@ -9904,6 +10218,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5,10-methylenetetrahydrofolate(2-)) + +AnnotationAssertion( "-2") +AnnotationAssertion( "C20H21N7O6") +AnnotationAssertion( "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1") +AnnotationAssertion( "QYNUQALWYRSVHF-ABLWVSNPSA-L") +AnnotationAssertion( "455.42432") +AnnotationAssertion( "455.15643") +AnnotationAssertion( "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "5,10-methylenetetrahydrofolate") +AnnotationAssertion( "CHEBI:12071") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,10-methylenetetrahydrofolate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (5-aminolevulinate) AnnotationAssertion( "-1") @@ -10837,6 +11171,73 @@ AnnotationAssertion( "1-phenylpropan-2-amine") SubClassOf( ) +# Class: (all-trans-3,4-didehydroretinol) + +AnnotationAssertion( "A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H28O") +AnnotationAssertion( "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+") +AnnotationAssertion( "XWCYDHJOKKGVHC-OVSJKPMPSA-N") +AnnotationAssertion( "284.436") +AnnotationAssertion( "284.21402") +AnnotationAssertion( "C1(C)(C)C(\\C=C\\C(=C\\C=C\\C(=C\\CO)\\C)\\C)=C(C)C=CC1") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601142190") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-80-1") +AnnotationAssertion( "Chemspider:4940721") +AnnotationAssertion( "FooDB:FDB013830") +AnnotationAssertion( "HMDB:HMDB0013117") +AnnotationAssertion( "KEGG:C21797") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090008") +AnnotationAssertion( "MetaCyc:CPD-20073") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12584011") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1768425") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1789986") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19043141") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2087172") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21895779") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22307745") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22959581") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24330939") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:26549260") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:27059013") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2856858") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28701464") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28776449") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31548472") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3367238") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3390455") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654104") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3874747") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4067325") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7371787") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7720529") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7803489") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8032128") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8352734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8592069") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9080660") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1881707") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-didehydroretinol") +AnnotationAssertion(Annotation( "UniProt") "all-trans-3,4-didehydroretinol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol") +AnnotationAssertion(Annotation( "ChemIDplus") "3,4-didehydro-all-trans-retinol") +AnnotationAssertion(Annotation( "LIPID_MAPS") "3,4-didehydro-retinol") +AnnotationAssertion(Annotation( "ChemIDplus") "3-dehydoretinol") +AnnotationAssertion(Annotation( "HMDB") "all-trans-3-Dehydroretinol") +AnnotationAssertion(Annotation( "ChemIDplus") "dehydroretinol") +AnnotationAssertion(Annotation( "ChEBI") "vitamin A2") +AnnotationAssertion(Annotation( "ChemIDplus") "vitamin A2") +AnnotationAssertion( "CHEBI:132246") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-trans-3,4-didehydroretinol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phenylephrine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of phenylephrine.") @@ -11061,6 +11462,38 @@ AnnotationAssertion( "fatty acid 16:3") SubClassOf( ) +# Class: (fatty acid 18:3) + +AnnotationAssertion( "Any trienoic fatty acid containing 18 carbons.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H30O2") +AnnotationAssertion( "45.017") +AnnotationAssertion( "278.22458") +AnnotationAssertion( "C(=O)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "FA 18:3") +AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 18:3") +AnnotationAssertion( "CHEBI:132502") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid 18:3") +SubClassOf( ) + +# Class: (fatty acid 18:4) + +AnnotationAssertion( "Any polyunsaturated fatty acid containing 18 carbons and 4 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H28O2") +AnnotationAssertion( "276.41370") +AnnotationAssertion( "276.20893") +AnnotationAssertion( "C(=O)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "FA 18:4") +AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 18:4") +AnnotationAssertion( "CHEBI:132503") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid 18:4") +SubClassOf( ) + # Class: (N(4)-(oligosaccharide-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl)-L-asparagine residue) AnnotationAssertion( "An L-alpha-amino acid residue derived from any N(4)-(oligosaccharide-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl)-L-asparagine.") @@ -11128,6 +11561,22 @@ AnnotationAssertion(rdfs:label "fa SubClassOf( ) SubClassOf( ) +# Class: (fatty acid 22:5) + +AnnotationAssertion( "Any polyunsaturated fatty acid containing 22 carbons and 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H34O2") +AnnotationAssertion( "330.50420") +AnnotationAssertion( "330.25588") +AnnotationAssertion( "C(=O)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "FA 22:5") +AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 22:5") +AnnotationAssertion( "CHEBI:132543") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid 22:5") +SubClassOf( ) + # Class: (fatty acid 22:6) AnnotationAssertion( "Any polyunsaturated fatty acid containing 22 carbons and 6 double bonds.") @@ -11146,6 +11595,23 @@ AnnotationAssertion(rdfs:label "fa SubClassOf( ) SubClassOf( ) +# Class: (phosphatidylethanolamine 42:7 zwitterion) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the two acyl groups contain 42 carbons in total with 7 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C47H80NO8P") +AnnotationAssertion( "818.115") +AnnotationAssertion( "817.56216") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE 42:7") +AnnotationAssertion(Annotation( "ChEBI") "PE(42:7)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylethanolamine(42:7)") +AnnotationAssertion( "CHEBI:132601") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 42:7 zwitterion") +SubClassOf( ) + # Class: (phosphatidylethanolamine P-36:3) AnnotationAssertion( "A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 36 carbon atoms in total with 3 additional double bonds.") @@ -12305,6 +12771,19 @@ AnnotationAssertion(rdfs:label "di SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (linolenate) + +AnnotationAssertion( "A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "linolenates") +AnnotationAssertion( "CHEBI:133790") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "linolenate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (13-HODE(1-)) AnnotationAssertion( "A HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3.") @@ -12432,6 +12911,55 @@ AnnotationAssertion( "NAD(P)H") SubClassOf( ) +# Class: (5alpha-androst-1-ene-3,17-dione) + +AnnotationAssertion( "A 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H26O2") +AnnotationAssertion( "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1") +AnnotationAssertion( "WJIQCDPCDVWDDE-WZNAKSSCSA-N") +AnnotationAssertion( "286.409") +AnnotationAssertion( "286.19328") +AnnotationAssertion( "C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:571-40-4") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17123559") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21310167") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22350385") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23090723") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25797375") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:8655514") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3085323") +AnnotationAssertion(Annotation( "ChEBI") "5alpha-androst-1-ene-3,17-dione") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5alpha-androst-1-ene-3,17-dione") +AnnotationAssertion(Annotation( "UniProt") "5alpha-androst-1-ene-3,17-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "1-Androstenedione") +AnnotationAssertion(Annotation( "ChEBI") "Delta(1)-androstene-3,17-dione") +AnnotationAssertion(Annotation( "ChemIDplus") "delta1-5alpha-Androstene-3,17-dione") +AnnotationAssertion( "CHEBI:133930") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5alpha-androst-1-ene-3,17-dione") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (N-retinylidene-N-retinylphosphatidylethanolamine betaine) + +AnnotationAssertion( "An iminium betaine obtained by deprotonation of the phosphate group of any N-retinylidene-N-retinylphosphatidylethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C47H62NO8PR2") +AnnotationAssertion( "799.973") +AnnotationAssertion( "799.42130") +AnnotationAssertion( "C=1(/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)C=C(C=C[N+]1CCOP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\\C") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "N-retinylidene-N-retinylphosphatidylethanolamine") +AnnotationAssertion( "CHEBI:133970") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-retinylidene-N-retinylphosphatidylethanolamine betaine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (primary nitroalkane) AnnotationAssertion( "A nitroalkane in which the nitro group is attached to a terminal carbon. Major microspecies at pH 7.3.") @@ -12816,6 +13344,71 @@ AnnotationAssertion(rdfs:label "me SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidic acid 36:2) + +AnnotationAssertion( "A phosphatidic acid in which the two acyl groups contain a total of 36 carbons and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C39H73O8P") +AnnotationAssertion( "226.078") +AnnotationAssertion( "700.50431") +AnnotationAssertion( "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PA(36:2)") +AnnotationAssertion( "CHEBI:134237") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidic acid 36:2") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 38:5) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 38 carbons and 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C43H76NO8P") +AnnotationAssertion( "766.039") +AnnotationAssertion( "765.53086") +AnnotationAssertion( "[C@](COC(=O)*)(OC(=O)*)([H])COP(OCCN)(=O)O") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601133963") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE(38:5)") +AnnotationAssertion( "CHEBI:134239") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 38:5") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (phosphatidylethanolamine 40:6) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 6 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C45H78NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "791.54651") +AnnotationAssertion( "O(C(*)=O)[C@H](COC(=O)*)COP(=O)(OCCN)O") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601133963") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26363509") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE(40:6)") +AnnotationAssertion( "CHEBI:134241") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 40:6") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 40:5) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C45H80NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "793.56216") +AnnotationAssertion( "O(C(*)=O)[C@H](COC(=O)*)COP(=O)(OCCN)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE(40:5)") +AnnotationAssertion( "CHEBI:134243") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 40:5") +SubClassOf( ) + # Class: (alkanesulfonate oxoanion) AnnotationAssertion( "An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups.") @@ -13040,6 +13633,36 @@ AnnotationAssertion(rdfs:label "te SubClassOf( ) SubClassOf( ) +# Class: (phosphatidylethanolamine 38:6) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 38 carbons and 6 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C43H74NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "763.51520") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE 38:6") +AnnotationAssertion( "CHEBI:134428") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 38:6") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 40:7) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 40 carbons and 7 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C45H76NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "789.53086") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE 40:7") +AnnotationAssertion( "CHEBI:134429") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 40:7") +SubClassOf( ) + # Class: (titanium oxides) AnnotationAssertion( "A class containing any titanium molecular entity that is an oxide of titanium.") @@ -13060,6 +13683,51 @@ AnnotationAssertion(rdfs:label "ti SubClassOf( ) SubClassOf( ) +# Class: (phosphatidylglycerol 38:4) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain a total of 38 carbons and 4 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H79O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "798.54109") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 38:4") +AnnotationAssertion( "CHEBI:134448") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 38:4") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 36:1) + +AnnotationAssertion( "A phosphatidylethanolamine in which the two acyl groups contain a total of 36 carbons and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C41H80NO8P") +AnnotationAssertion( "746.050") +AnnotationAssertion( "745.56216") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE 36:1") +AnnotationAssertion( "CHEBI:134451") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:1") +SubClassOf( ) + +# Class: (phosphatidylglycerol 36:1) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain 36 carbon atoms and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C42H81O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "776.55674") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 36:1") +AnnotationAssertion( "CHEBI:134490") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 36:1") +SubClassOf( ) + # Class: (tenofovir(1-)) AnnotationAssertion( "A phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3.") @@ -13402,6 +14070,30 @@ AnnotationAssertion( "3-oxo-5alpha-steroid") SubClassOf( ) +# Class: (4-hydroxy carboxylic acid) + +AnnotationAssertion( "Any hydroxy carboxylic acid which contains a hydroxy substituent gamma to a carboxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H5O3R3") +AnnotationAssertion( "101.081") +AnnotationAssertion( "101.02387") +AnnotationAssertion( "*C(C(C(C(O)=O)*)*)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy carboxylic acids") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyacids") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acid") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acids") +AnnotationAssertion(Annotation( "ChEBI") "a 4-hydroxyacid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy carboxylic acid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxyacid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxyacids") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxycarboxylic acid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxycarboxylic acids") +AnnotationAssertion( "CHEBI:13611") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxy carboxylic acid") +SubClassOf( ) + # Class: (jasmonic acid anion) AnnotationAssertion( "A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3.") @@ -13459,6 +14151,76 @@ AnnotationAssertion( "phosphatidylethanolamine P-38:4") SubClassOf( ) +# Class: (phosphatidylglycerol 32:1) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain a total of 32 carbon atoms and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C38H73O10P") +AnnotationAssertion( "720.955") +AnnotationAssertion( "720.49414") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 32:1") +AnnotationAssertion(Annotation( "ChEBI") "PG(32:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylglycerol(32:1)") +AnnotationAssertion( "CHEBI:136220") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 32:1") +SubClassOf( ) + +# Class: (phosphatidylglycerol 34:1) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain a total of 34 carbon atoms and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C40H77O10P") +AnnotationAssertion( "749.009") +AnnotationAssertion( "748.52544") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 34:1") +AnnotationAssertion(Annotation( "ChEBI") "PG(34:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylglycerol(34:1)") +AnnotationAssertion( "CHEBI:136225") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 34:1") +SubClassOf( ) + +# Class: (phosphatidylglycerol 36:2) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C42H79O10P") +AnnotationAssertion( "775.046") +AnnotationAssertion( "774.54109") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 36:2") +AnnotationAssertion(Annotation( "ChEBI") "PG(36:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylglycerol(36:2)") +AnnotationAssertion( "CHEBI:136229") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 36:2") +SubClassOf( ) + +# Class: (phosphatidylserine 34:1) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 34 carbon atoms and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C40H76NO10P") +AnnotationAssertion( "762.007") +AnnotationAssertion( "761.52068") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 34:1") +AnnotationAssertion(Annotation( "ChEBI") "PS(34:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidyl-L-serine 34:1") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidyl-L-serine(34:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(34:1)") +AnnotationAssertion( "CHEBI:136234") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 34:1") +SubClassOf( ) + # Class: (phosphatidylinositol 36:4) AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 4 double bonds.") @@ -13477,6 +14239,24 @@ AnnotationAssertion( "phosphatidylinositol 36:4") SubClassOf( ) +# Class: (phosphatidylinositol 36:2) + +AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C45H83O13P") +AnnotationAssertion( "863.108") +AnnotationAssertion( "862.55713") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 36:2") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 36:2") +AnnotationAssertion(Annotation( "ChEBI") "PI(36:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(36:2)") +AnnotationAssertion( "CHEBI:136236") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 36:2") +SubClassOf( ) + # Class: (phosphatidylinositol 38:4) AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 38 carbon atoms and 4 double bonds.") @@ -13513,6 +14293,24 @@ AnnotationAssertion( "phosphatidylinositol 34:1") SubClassOf( ) +# Class: (phosphatidylinositol 34:2) + +AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C43H79O13P") +AnnotationAssertion( "835.055") +AnnotationAssertion( "834.52583") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 34:2") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 34:2") +AnnotationAssertion(Annotation( "ChEBI") "PI(34:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(34:2)") +AnnotationAssertion( "CHEBI:136243") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 34:2") +SubClassOf( ) + # Class: (phosphatidylinositol 36:1) AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 1 double bond.") @@ -13531,6 +14329,211 @@ AnnotationAssertion( "phosphatidylinositol 36:1") SubClassOf( ) +# Class: (phosphatidylserine 36:4) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 4 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C42H74NO10P") +AnnotationAssertion( "784.013") +AnnotationAssertion( "783.50503") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 36:4") +AnnotationAssertion(Annotation( "ChEBI") "PS(36:4)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(36:4)") +AnnotationAssertion( "CHEBI:136247") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 36:4") +SubClassOf( ) + +# Class: (phosphatidylserine 34:2) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C40H74NO10P") +AnnotationAssertion( "759.992") +AnnotationAssertion( "759.50503") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 34:2") +AnnotationAssertion(Annotation( "ChEBI") "PS(34:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(34:2)") +AnnotationAssertion( "CHEBI:136248") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 34:2") +SubClassOf( ) + +# Class: (phosphatidylserine 38:6) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 6 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H74NO10P") +AnnotationAssertion( "808.035") +AnnotationAssertion( "807.50503") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 38:6") +AnnotationAssertion(Annotation( "ChEBI") "PS(38:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(38:6)") +AnnotationAssertion( "CHEBI:136252") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 38:6") +SubClassOf( ) + +# Class: (phosphatidylserine 36:1) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C42H80NO10P") +AnnotationAssertion( "790.061") +AnnotationAssertion( "789.55198") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 36:1") +AnnotationAssertion(Annotation( "ChEBI") "PS(36:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(36:1)") +AnnotationAssertion( "CHEBI:136256") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 36:1") +SubClassOf( ) + +# Class: (phosphatidylserine 36:2) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 36 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C42H78NO10P") +AnnotationAssertion( "788.045") +AnnotationAssertion( "787.53633") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 36:2") +AnnotationAssertion(Annotation( "ChEBI") "PS(36:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(36:2)") +AnnotationAssertion( "CHEBI:136257") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 36:2") +SubClassOf( ) + +# Class: (phosphatidylserine 38:3) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H80NO10P") +AnnotationAssertion( "814.082") +AnnotationAssertion( "813.55198") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 38:3") +AnnotationAssertion(Annotation( "ChEBI") "PS(38:3)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(38:3)") +AnnotationAssertion( "CHEBI:136258") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 38:3") +SubClassOf( ) + +# Class: (phosphatidylserine 38:4) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 4 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H78NO10P") +AnnotationAssertion( "812.066") +AnnotationAssertion( "811.53633") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 38:4") +AnnotationAssertion(Annotation( "ChEBI") "PS(38:4)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(38:4)") +AnnotationAssertion( "CHEBI:136259") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 38:4") +SubClassOf( ) + +# Class: (phosphatidylserine 38:5) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 38 carbon atoms and 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H76NO10P") +AnnotationAssertion( "810.050") +AnnotationAssertion( "809.52068") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 38:5") +AnnotationAssertion(Annotation( "ChEBI") "PS(38:5)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(38:5)") +AnnotationAssertion( "CHEBI:136260") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 38:5") +SubClassOf( ) + +# Class: (phosphatidylserine 40:6) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 6 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H78NO10P") +AnnotationAssertion( "836.088") +AnnotationAssertion( "835.53633") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 40:6") +AnnotationAssertion(Annotation( "ChEBI") "PS(40:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(40:6)") +AnnotationAssertion( "CHEBI:136263") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 40:6") +SubClassOf( ) + +# Class: (phosphatidylserine 40:7) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 7 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H76NO10P") +AnnotationAssertion( "834.072") +AnnotationAssertion( "833.52068") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 40:7") +AnnotationAssertion(Annotation( "ChEBI") "PS(40:7)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(40:7)") +AnnotationAssertion( "CHEBI:136265") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 40:7") +SubClassOf( ) + +# Class: (phosphatidylserine 40:5) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine in which the two acyl groups contain a total of 40 carbon atoms and 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H80NO10P") +AnnotationAssertion( "838.104") +AnnotationAssertion( "837.55198") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS 40:5") +AnnotationAssertion(Annotation( "ChEBI") "PS(40:5)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylserine(40:5)") +AnnotationAssertion( "CHEBI:136268") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 40:5") +SubClassOf( ) + +# Class: (sphingomyelin 43:2) + +AnnotationAssertion( "A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 43 with 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C48H95N2O6P") +AnnotationAssertion( "827.253") +AnnotationAssertion( "826.69278") +AnnotationAssertion( "*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]") +AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin 43:2") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "SM 43:2") +AnnotationAssertion(Annotation( "ChEBI") "SM(43:2)") +AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin(43:2)") +AnnotationAssertion( "CHEBI:136288") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sphingomyelin 43:2") +SubClassOf( ) + # Class: (glycol) AnnotationAssertion( "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent.") @@ -13542,6 +14545,57 @@ AnnotationAssertion( "glycol") SubClassOf( ) +# Class: (phosphatidylethanolamine 33:1) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the two acyl groups contain a total of 33 carbons and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H12NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "269.03005") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OCCN)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PE 33:1") +AnnotationAssertion(Annotation( "ChEBI") "PE(33:1)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylethanolamine(33:1)") +AnnotationAssertion( "CHEBI:136469") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 33:1") +SubClassOf( ) + +# Class: (phosphatidylglycerol 34:2) + +AnnotationAssertion( "A phosphatidylglycerol in which the two acyl groups contain a total of 34 carbon atoms and 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C40H75O10P") +AnnotationAssertion( "746.993") +AnnotationAssertion( "746.50979") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PG 34:2") +AnnotationAssertion(Annotation( "ChEBI") "PG(34:2)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylglycerol(34:2)") +AnnotationAssertion( "CHEBI:136479") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 34:2") +SubClassOf( ) + +# Class: (phosphatidylinositol 36:3) + +AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 36 carbon atoms and 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C45H81O13P") +AnnotationAssertion( "861.092") +AnnotationAssertion( "860.54148") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 36:3") +AnnotationAssertion(Annotation( "ChEBI") "PI(36:3)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(36:3)") +AnnotationAssertion( "CHEBI:136489") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 36:3") +SubClassOf( ) + # Class: (homocysteine derivative) AnnotationAssertion( "A non-proteinogenic amino acid derivative resulting from reaction of homocysteine at the amino group, the carboxy group, or the side-chain amino group, or from the replacement of any hydrogen of homocysteine by a heteroatom. The definition normally excludes peptides containing homocysteine residues.") @@ -13553,6 +14607,32 @@ AnnotationAssertion(rdfs:label "ho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-hydroxy monocarboxylic acid anion) + +AnnotationAssertion( "A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-hydroxycarboxylic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C4H4O3R3") +AnnotationAssertion( "100.073") +AnnotationAssertion( "100.01604") +AnnotationAssertion( "*C(C(C(C(=O)[O-])*)*)O") +AnnotationAssertion( "MetaCyc:CPD-8575") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy monocarboxylic acid anions") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyacid anions") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylate") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylates") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acid anions") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylate") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylates") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylic acid anion") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylic acid anions") +AnnotationAssertion(Annotation( "UniProt") "a 4-hydroxyacid") +AnnotationAssertion(Annotation( "ChEBI") "a 4-hydroxyacid anion") +AnnotationAssertion( "CHEBI:136596") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxy monocarboxylic acid anion") +SubClassOf( ) + # Class: (aci-nitro compound) AnnotationAssertion( "Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds.") @@ -13824,6 +14904,34 @@ AnnotationAssertion( "1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol") SubClassOf( ) +# Class: (phosphatidylserine 36:3) + +AnnotationAssertion( "0") +AnnotationAssertion( "C42H76NO10P") +AnnotationAssertion( "313.156") +AnnotationAssertion( "785.52068") +AnnotationAssertion( "[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PS(36:3)") +AnnotationAssertion( "CHEBI:137155") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 36:3") +SubClassOf( ) + +# Class: (phosphatidic acid 36:3) + +AnnotationAssertion( "0") +AnnotationAssertion( "C39H71O8P") +AnnotationAssertion( "226.078") +AnnotationAssertion( "698.48866") +AnnotationAssertion( "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PA(36:3)") +AnnotationAssertion( "CHEBI:137164") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidic acid 36:3") +SubClassOf( ) + # Class: (acetylsalicylate) AnnotationAssertion( "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group.") @@ -14771,6 +15879,71 @@ AnnotationAssertion(rdfs:label "di SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylinositol 38:5) + +AnnotationAssertion( "0") +AnnotationAssertion( "C47H81O13P") +AnnotationAssertion( "388.219") +AnnotationAssertion( "884.54148") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 38:5") +AnnotationAssertion(Annotation( "ChEBI") "PI(38:5)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(38:5)") +AnnotationAssertion( "CHEBI:138566") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 38:5") +SubClassOf( ) + +# Class: (phosphatidylinositol 38:6) + +AnnotationAssertion( "0") +AnnotationAssertion( "C47H79O13P") +AnnotationAssertion( "388.219") +AnnotationAssertion( "882.52583") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 38:6") +AnnotationAssertion(Annotation( "ChEBI") "PI(38:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(38:6)") +AnnotationAssertion( "CHEBI:138567") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 38:6") +SubClassOf( ) + +# Class: (phosphatidylinositol 40:6) + +AnnotationAssertion( "0") +AnnotationAssertion( "C49H83O13P") +AnnotationAssertion( "388.219") +AnnotationAssertion( "910.55713") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PI 40:6") +AnnotationAssertion(Annotation( "ChEBI") "PI(40:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol(40:6)") +AnnotationAssertion( "CHEBI:138568") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 40:6") +SubClassOf( ) + +# Class: (N-(docosanoyl)-hexadecasphing-4-enine-1-phosphocholine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C43H87N2O6P") +AnnotationAssertion( "InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1") +AnnotationAssertion( "XNBRFUCJENKXCT-SVLGDMRNSA-N") +AnnotationAssertion( "759.136") +AnnotationAssertion( "758.63018") +AnnotationAssertion( "[C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP03010061") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "LIPID_MAPS") "SM(d16:1/22:0)") +AnnotationAssertion( "CHEBI:138574") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-(docosanoyl)-hexadecasphing-4-enine-1-phosphocholine") +SubClassOf( ) + # Class: ((+)-jasmonic acid anion) AnnotationAssertion( "A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3.") @@ -14881,6 +16054,20 @@ AnnotationAssertion( "autophagy inducer") SubClassOf( ) +# Class: (phosphatidic acid 36:4) + +AnnotationAssertion( "0") +AnnotationAssertion( "C39H69O8P") +AnnotationAssertion( "226.078") +AnnotationAssertion( "696.47301") +AnnotationAssertion( "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PA(36:4)") +AnnotationAssertion( "CHEBI:138905") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidic acid 36:4") +SubClassOf( ) + # Class: (dihydroceramide) AnnotationAssertion( "An N-acylsphingoid obtained by formal condensation of the carboxy group of any fatty acid with the amino group of any dihydrosphingoid base.") @@ -14973,6 +16160,22 @@ AnnotationAssertion(rdfs:label "1, SubClassOf( ) SubClassOf( ) +# Class: ((13)C-modified compound) + +AnnotationAssertion( "An isotopically modified compound in which the abundance of a (13)C isotope at one or more positions has been increased above that of the naturally occurring level.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-enriched compound") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-enriched compounds") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-labeled compound") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-labeled compounds") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-labelled compound") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-labelled compounds") +AnnotationAssertion(Annotation( "ChEBI") "(13)C-modified compounds") +AnnotationAssertion( "CHEBI:139357") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(13)C-modified compound") +SubClassOf( ) + # Class: (isotopically modified compound) AnnotationAssertion( "Any molecular entity in which the isotopic ratio of nuclides for at least one element deviates measurably from that occurring in nature. The term includes both isotopically substituted compounds (in which essentially all the molecules of the compound have only the indicated nuclide(s) at each designated position) and isotopically labeled compounds (a formal mixture of an isotopically unmodified compound with one or more analogous isotopically substituted compound(s).") @@ -15350,6 +16553,38 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidic acid 40:6) + +AnnotationAssertion( "0") +AnnotationAssertion( "C43H73O8P") +AnnotationAssertion( "226.078") +AnnotationAssertion( "748.50431") +AnnotationAssertion( "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PA 40:6") +AnnotationAssertion(Annotation( "ChEBI") "PA(40:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidic acid(40:6)") +AnnotationAssertion( "CHEBI:140353") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidic acid 40:6") +SubClassOf( ) + +# Class: (phosphatidic acid 38:4) + +AnnotationAssertion( "0") +AnnotationAssertion( "C41H73O8P") +AnnotationAssertion( "226.078") +AnnotationAssertion( "724.50431") +AnnotationAssertion( "O(C(*)=O)C(COC(=O)*)COP(=O)(O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "PA 38:4") +AnnotationAssertion(Annotation( "ChEBI") "PA(38:4)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidic acid(38:4)") +AnnotationAssertion( "CHEBI:140354") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidic acid 38:4") +SubClassOf( ) + # Class: (monosaccharide 1-phosphate(2-)) AnnotationAssertion( "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of any monosaccharide 1-phosphate.This compound class represents generic and unspecified sugar 1-phosphates.") @@ -15675,6 +16910,38 @@ AnnotationAssertion(rdfs:label "qu SubClassOf( ) SubClassOf( ) +# Class: (phosphatidylglycerol 32:0) + +AnnotationAssertion( "0") +AnnotationAssertion( "C38H75O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "722.50979") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 32:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(32:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylglycerol(32:0)") +AnnotationAssertion( "CHEBI:141297") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 32:0") +SubClassOf( ) + +# Class: (phosphatidylglycerol 34:0) + +AnnotationAssertion( "0") +AnnotationAssertion( "C40H79O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "750.54109") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 34:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(34:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylglycerol(34:0)") +AnnotationAssertion( "CHEBI:141299") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 34:0") +SubClassOf( ) + # Class: (pinoxaden acid) AnnotationAssertion( "An organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden.") @@ -15925,6 +17192,54 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylethanolamine 36:3) + +AnnotationAssertion( "A phosphatidylethanolamine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C41H76NO8P") +AnnotationAssertion( "742.018") +AnnotationAssertion( "741.53086") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "MetaCyc:Phosphatidylethanolamines-36-3") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27881988") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28754302") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28807032") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PE 36:3") +AnnotationAssertion(Annotation( "SUBMITTER") "PE(36:3)") +AnnotationAssertion(Annotation( "MetaCyc") "PE-36:3") +AnnotationAssertion( "CHEBI:141589") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:3") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (phosphatidylethanolamine 38:3) + +AnnotationAssertion( "A phosphatidylethanolamine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C43H80NO8P") +AnnotationAssertion( "770.071") +AnnotationAssertion( "769.56216") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "MetaCyc:Phosphatidylethanolamines-38-3") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22546713") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27907021") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27976698") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "MetaCyc") "PE 38:3") +AnnotationAssertion(Annotation( "SUBMITTER") "PE(38:3)") +AnnotationAssertion(Annotation( "MetaCyc") "PE-38:3") +AnnotationAssertion( "CHEBI:141590") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 38:3") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (PE(18:1_18:1)) AnnotationAssertion( "A phosphatidylethanolamine 36:2 in which both acyl groups have 18 carbons and 1 double bond each (position not specified).") @@ -16061,6 +17376,20 @@ AnnotationAssertion(rdfs:label "pu SubClassOf( ) SubClassOf( ) +# Class: (Cer(d37:1)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C37H73NO3") +AnnotationAssertion( "100.096") +AnnotationAssertion( "579.55905") +AnnotationAssertion( "[C@@H]([C@H](C*)NC(=O)*)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "Cer d37:1") +AnnotationAssertion( "CHEBI:142379") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Cer(d37:1)") +SubClassOf( ) + # Class: (1,2-dichloropropane) AnnotationAssertion( "A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines.") @@ -16147,6 +17476,26 @@ AnnotationAssertion(rdfs:label "ox SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group) + +AnnotationAssertion( "An organic group forming part of, and a proposed epitope within, ganglioside GM1. The ->8) linkage to Neu5Ac may represent an additional alpha2->8-linked sialic acid residue, while the -(1->4)-yl may represent -(1->4)-glucosyl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C31H50N2O22") +AnnotationAssertion( "802.730") +AnnotationAssertion( "802.28552") +AnnotationAssertion( "*[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O[C@@]4(C[C@@H]([C@H]([C@](O4)([H])[C@H](O)[C@@H](CO)*)NC(C)=O)O)C(=O)O)O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7691279") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-glycosyl") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-yl") +AnnotationAssertion(Annotation( "ChEBI") "Galbeta1-3GalNAcbeta1-4(R'-NeuAcalpha2-3)Galbeta1-4-R\"") +AnnotationAssertion(Annotation( "ChEBI") "R'-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-R\"") +AnnotationAssertion( "CHEBI:142514") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tschimganine) AnnotationAssertion( "A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta.") @@ -16338,6 +17687,23 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-hydroxynonenal) + +AnnotationAssertion( "A monounsaturated fatty aldehyde that is nonanal that has undergone dehydrogenation to introduce a double bond at any position in the aliphatic chain and in which a hydrogen at position 4 has been replaced by a hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H16O2") +AnnotationAssertion( "156.222") +AnnotationAssertion( "156.11503") +AnnotationAssertion( "*C([H])=O") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15865448") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a 4-hydroxynonenal") +AnnotationAssertion( "CHEBI:142593") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxynonenal") +SubClassOf( ) +SubClassOf( ) + # Class: (primary fatty alcohol) AnnotationAssertion( "Any fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group.") @@ -16498,6 +17864,26 @@ AnnotationAssertion(rdfs:label "en SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (dihexadecanoylglycerol) + +AnnotationAssertion( "A diglyceride that is glycerol in which any two of the hydroxy groups have undergone formal esterification by condensation with hexadecanoic (palmitic) acid. Formula C35H68O5. For the structure shown, either R1 = H and R2 = hexadecanoyl or R1 = hexadecanoyl and R2 = H.") +AnnotationAssertion( "0") +AnnotationAssertion( "C35H68O5") +AnnotationAssertion( "568.911") +AnnotationAssertion( "568.50668") +AnnotationAssertion( "O(C(CO*)COC(=O)CCCCCCCCCCCCCCC)*") +AnnotationAssertion(Annotation( "UniProt") "dihexadecanoylglycerol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "LIPID_MAPS") "DG 16:0_16:0") +AnnotationAssertion(Annotation( "ChEBI") "dipalmitoylglycerol") +AnnotationAssertion(Annotation( "ChEBI") "glycerol dihexadecanoate") +AnnotationAssertion(Annotation( "ChEBI") "glycerol dipalmitate") +AnnotationAssertion( "CHEBI:142940") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "dihexadecanoylglycerol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-histidine zwitterion) AnnotationAssertion( "A polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3.") @@ -17194,6 +18580,28 @@ AnnotationAssertion(rdfs:label "(S SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (uncoupling protein inhibitor) + +AnnotationAssertion( "Any inhibitor that acts on uncoupling protein.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22420157") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23008094") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23609063") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24904988") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28089824") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29858912") +AnnotationAssertion( "Patent:US2009258064") +AnnotationAssertion( "Patent:US7510710") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "UCP inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UCP inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "mitochondrial uncoupling protein inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "mitochondrial uncoupling protein inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "uncoupling protein inhibitors") +AnnotationAssertion( "CHEBI:145437") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "uncoupling protein inhibitor") +SubClassOf( ) + # Class: (S-nitrosoglutathione(1-)) AnnotationAssertion( "A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-nitrosoglutathione; major species at pH 7.3.") @@ -17497,6 +18905,41 @@ SubClassOf( ) SubClassOf( ) +# Class: (lysophosphatidylserine O-18:0) + +AnnotationAssertion( "0") +AnnotationAssertion( "C24H50NO8P") +AnnotationAssertion( "511.630") +AnnotationAssertion( "511.32740") +AnnotationAssertion( "P(O)(=O)(OC[C@@H](C(=O)O)N)OC[C@@H](CO*)O*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS O-18:0") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS(O-18:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "LysoPS O-18:0") +AnnotationAssertion(Annotation( "SUBMITTER") "LysoPS(O-18:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "PS O-18:0/0:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PS(O-18:0/0:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "lysophosphatidylserine(O-18:0)") +AnnotationAssertion( "CHEBI:146248") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylserine O-18:0") +SubClassOf( ) + +# Class: (1-alkyl-sn-glycero-3-phospho-L-serine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13NO8PR") +AnnotationAssertion( "258.143") +AnnotationAssertion( "258.03788") +AnnotationAssertion( "[C@](CO*)(O)([H])COP(OC[C@@H](C(O)=O)N)(=O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "Monoalkylglycerophosphoserine") +AnnotationAssertion(Annotation( "SUBMITTER") "Monoalkylglycerophosphoserines") +AnnotationAssertion( "CHEBI:146252") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-alkyl-sn-glycero-3-phospho-L-serine") +SubClassOf( ) + # Class: (spectinomycin(1+)) AnnotationAssertion( "A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups.") @@ -18043,6 +19486,22 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (retinyl palmitate) + +AnnotationAssertion( "A palmitate ester of retinol with undefined geometry about the C=C bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C36H60O2") +AnnotationAssertion( "524.862") +AnnotationAssertion( "524.45933") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:15040") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "retinyl palmitate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (selenate) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from selenic acid.") @@ -20175,6 +21634,52 @@ AnnotationAssertion( "Cer(d40:2)") SubClassOf( ) +# Class: (HexCer(d34:1)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C40H77NO8") +AnnotationAssertion( "279.244") +AnnotationAssertion( "279.09542") +AnnotationAssertion( "C1(C(OC(OC[C@@H]([C@@H](*)O)NC(=O)*)C(C1O)O)CO)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "HexCer d34:1") +AnnotationAssertion( "CHEBI:155817") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "HexCer(d34:1)") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 34:1) + +AnnotationAssertion( "0") +AnnotationAssertion( "C39H76NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "269.03005") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PE 34:1") +AnnotationAssertion(Annotation( "SUBMITTER") "PE(34:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylethanolamine(34:1)") +AnnotationAssertion( "CHEBI:155834") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 34:1") +SubClassOf( ) + +# Class: (phosphatidylethanolamine 34:2) + +AnnotationAssertion( "0") +AnnotationAssertion( "C39H74NO8P") +AnnotationAssertion( "269.146") +AnnotationAssertion( "269.03005") +AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PE 34:2") +AnnotationAssertion(Annotation( "SUBMITTER") "PE(34:2)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylethanolamine(34:2)") +AnnotationAssertion( "CHEBI:155835") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylethanolamine 34:2") +SubClassOf( ) + # Class: (tripeptide zwitterion) AnnotationAssertion( "A peptide zwitterion obtained from the tranfer of a proton from the carboxy group to the amino group of any tripeptide. It contains an equal number of positively-charged and negatively-charged functional groups. Major structure at pH 7.3.") @@ -20229,6 +21734,49 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-methylcitrate(3-)) + +AnnotationAssertion( "A tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C7H7O7") +AnnotationAssertion( "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3") +AnnotationAssertion( "YNOXCRMFGMSKIJ-UHFFFAOYSA-K") +AnnotationAssertion( "203.12628") +AnnotationAssertion( "203.02082") +AnnotationAssertion( "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O") +AnnotationAssertion( "CHEBI:11592") +AnnotationAssertion( "CHEBI:11618") +AnnotationAssertion( "CHEBI:19630") +AnnotationAssertion( "CHEBI:19695") +AnnotationAssertion( "KEGG:C02225") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybutane-1,2,3-tricarboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxybutane-1,2,3-tricarboxylate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methylcitrate") +AnnotationAssertion(Annotation( "UniProt") "2-methylcitrate") +AnnotationAssertion( "CHEBI:15598") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-methylcitrate(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (phosphatidylglycerol 38:6) + +AnnotationAssertion( "0") +AnnotationAssertion( "C44H75O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 38:6") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(38:6)") +AnnotationAssertion( "CHEBI:156029") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 38:6") +SubClassOf( ) + # Class: (L-leucine) AnnotationAssertion( "The L-enantiomer of leucine.") @@ -20301,6 +21849,141 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylglycerol 40:5) + +AnnotationAssertion( "0") +AnnotationAssertion( "C46H81O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 40:5") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(40:5)") +AnnotationAssertion( "CHEBI:156030") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 40:5") +SubClassOf( ) + +# Class: (phosphatidylglycerol 40:6) + +AnnotationAssertion( "0") +AnnotationAssertion( "C46H79O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 40:6") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(40:6)") +AnnotationAssertion( "CHEBI:156031") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 40:6") +SubClassOf( ) + +# Class: (phosphatidylglycerol 36:3) + +AnnotationAssertion( "0") +AnnotationAssertion( "C42H77O10P") +AnnotationAssertion( "773.042") +AnnotationAssertion( "772.52544") +AnnotationAssertion( "OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 36:3") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(36:3)") +AnnotationAssertion( "CHEBI:156032") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 36:3") +SubClassOf( ) + +# Class: (phosphatidylglycerol 38:3) + +AnnotationAssertion( "0") +AnnotationAssertion( "C44H81O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 38:3") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(38:3)") +AnnotationAssertion( "CHEBI:156034") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 38:3") +SubClassOf( ) + +# Class: (phosphatidylglycerol 38:5) + +AnnotationAssertion( "0") +AnnotationAssertion( "C44H77O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 38:5") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(38:5)") +AnnotationAssertion( "CHEBI:156035") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 38:5") +SubClassOf( ) + +# Class: (phosphatidylglycerol 40:7) + +AnnotationAssertion( "0") +AnnotationAssertion( "C46H77O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 40:7") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(40:7)") +AnnotationAssertion( "CHEBI:156036") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 40:7") +SubClassOf( ) + +# Class: (phosphatidylglycerol 44:12) + +AnnotationAssertion( "0") +AnnotationAssertion( "C50H75O10P") +AnnotationAssertion( "300.157") +AnnotationAssertion( "300.02463") +AnnotationAssertion( "C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PG 44:12") +AnnotationAssertion(Annotation( "SUBMITTER") "PG(44:12)") +AnnotationAssertion( "CHEBI:156039") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylglycerol 44:12") +SubClassOf( ) + +# Class: (phosphatidylinositol 40:5) + +AnnotationAssertion( "0") +AnnotationAssertion( "C49H85O13P") +AnnotationAssertion( "418.288") +AnnotationAssertion( "418.08763") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PI 40:5") +AnnotationAssertion(Annotation( "SUBMITTER") "PI(40:5)") +AnnotationAssertion( "CHEBI:156040") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 40:5") +SubClassOf( ) + +# Class: (phosphatidylinositol 40:7) + +AnnotationAssertion( "0") +AnnotationAssertion( "C49H81O13P") +AnnotationAssertion( "418.288") +AnnotationAssertion( "418.08763") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PI 40:7") +AnnotationAssertion(Annotation( "SUBMITTER") "PI(40:7)") +AnnotationAssertion( "CHEBI:156044") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 40:7") +SubClassOf( ) + # Class: (chlorinated naphthalene) AnnotationAssertion( "A group of compounds based on the naphthalene ring system where one or more hydrogen atoms have been replaced by chlorine. The generic molecular formula is C10H8-nCln, where n = 1-8. There are 75 possible chlorinated naphthalenes and they are commonly used in the electrical industry and as additives.") @@ -20504,6 +22187,69 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5-methyltetrahydrofolic acid) + +AnnotationAssertion( "A tetrahydrofolic acid that is 5,6,7,8-tetrahydrofolic acid substituted by a methyl group at position 5.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H25N7O6") +AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1") +AnnotationAssertion( "ZNOVTXRBGFNYRX-ABLWVSNPSA-N") +AnnotationAssertion( "459.463") +AnnotationAssertion( "459.18663") +AnnotationAssertion( "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2") +AnnotationAssertion( "CHEBI:12146") +AnnotationAssertion( "CHEBI:182992") +AnnotationAssertion( "CHEBI:2097") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606335060") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-35-0") +AnnotationAssertion( "Chemspider:8001181") +AnnotationAssertion( "DrugBank:DB04789") +AnnotationAssertion( "FooDB:FDB022600") +AnnotationAssertion( "HMDB:HMDB0001396") +AnnotationAssertion( "KEGG:C00440") +AnnotationAssertion( "KNApSAcK:C00007252") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10993519") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11816560") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15094208") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15173401") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15717023") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16310391") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16429378") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1683972") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17176169") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18160726") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1969014") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2445472") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32170863") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34311437") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34886014") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6609768") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8031869") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8613033") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9101216") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9870205") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "5-methyl-5,6,7,8-tetrahydrofolate") +AnnotationAssertion(Annotation( "ChEBI") "5-methyl-5,6,7,8-tetrahydrofolic acid") +AnnotationAssertion(Annotation( "ChEBI") "5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid") +AnnotationAssertion(Annotation( "ChEBI") "5-methyl-THF") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-methyltetrahydrofolate") +AnnotationAssertion(Annotation( "ChEBI") "5-methyltetrahydropteroylglutamic acid") +AnnotationAssertion(Annotation( "HMDB") "N(5)-methyl-tetrahydrofolate") +AnnotationAssertion(Annotation( "HMDB") "N(5)-methyl-tetrahydrofolic acid") +AnnotationAssertion(Annotation( "ChEBI") "N(5)-methyltetrahydrofolic acid") +AnnotationAssertion(Annotation( "ChEBI") "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid") +AnnotationAssertion(Annotation( "ChEBI") "N-methyltetrahydrofolate") +AnnotationAssertion(Annotation( "DrugBank") "N-methyltetrahydrofolic acid") +AnnotationAssertion( "CHEBI:15641") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-methyltetrahydrofolic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyclobutanes) AnnotationAssertion( "Cyclobutane and its derivatives formed by substitution.") @@ -20755,6 +22501,45 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UTP) + +AnnotationAssertion( "A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H15N2O15P3") +AnnotationAssertion( "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PGAVKCOVUIYSFO-XVFCMESISA-N") +AnnotationAssertion( "484.14116") +AnnotationAssertion( "483.96853") +AnnotationAssertion( "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion( "CHEBI:13510") +AnnotationAssertion( "CHEBI:27233") +AnnotationAssertion( "CHEBI:9850") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:71520") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-39-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-39-8") +AnnotationAssertion( "DrugBank:DB04005") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3639") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:307896") +AnnotationAssertion( "KEGG:C00075") +AnnotationAssertion( "PDBeChem:UTP") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UTP") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-(tetrahydrogen triphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "5'-UTP") +AnnotationAssertion(Annotation( "ChEBI") "H4utp") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine 5'-triphosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine triphosphate") +AnnotationAssertion(Annotation( "ChemIDplus") "uridine 5'-triphosphoric acid") +AnnotationAssertion( "CHEBI:15713") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UTP") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sedoheptulose 7-phosphate) AnnotationAssertion( "A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway.") @@ -21370,6 +23155,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glucuronate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H9O7") +AnnotationAssertion( "193.13146") +AnnotationAssertion( "193.03483") +AnnotationAssertion( "CHEBI:12975") +AnnotationAssertion( "CHEBI:21013") +AnnotationAssertion( "KEGG:C00191") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucuronate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucuronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucuronate") +AnnotationAssertion( "CHEBI:15748") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucuronate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hexadecanoic acid) AnnotationAssertion( "A straight-chain, sixteen-carbon, saturated long-chain fatty acid.") @@ -23283,6 +25088,47 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (GTP) + +AnnotationAssertion( "0") +AnnotationAssertion( "C10H16N5O14P3") +AnnotationAssertion( "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "XKMLYUALXHKNFT-UUOKFMHZSA-N") +AnnotationAssertion( "523.18062") +AnnotationAssertion( "522.99066") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:13342") +AnnotationAssertion( "CHEBI:24451") +AnnotationAssertion( "CHEBI:42934") +AnnotationAssertion( "CHEBI:5234") +AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1201437") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:74004") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-01-1") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-01-1") +AnnotationAssertion( "DrugBank:DB04137") +AnnotationAssertion( "KEGG:C00044") +AnnotationAssertion( "KNApSAcK:C00007223") +AnnotationAssertion( "PDBeChem:GTP") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24904988") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GTP") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanosine 5'-(tetrahydrogen triphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "5'-GTP") +AnnotationAssertion(Annotation( "PDBeChem") "GUANOSINE-5'-TRIPHOSPHATE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanosine 5'-triphosphate") +AnnotationAssertion(Annotation( "ChEBI") "H4gtp") +AnnotationAssertion(Annotation( "ChemIDplus") "guanosine 5'-triphosphoric acid") +AnnotationAssertion(Annotation( "ChemIDplus") "guanosine triphosphate") +AnnotationAssertion( "CHEBI:15996") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GTP") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (4-hydroxyphenylpyruvic acid) AnnotationAssertion( "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.") @@ -23687,6 +25533,37 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CDP-ribitol) + +AnnotationAssertion( "A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion.") +AnnotationAssertion( "0") +AnnotationAssertion( "C14H25N3O15P2") +AnnotationAssertion( "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1") +AnnotationAssertion( "DPJKHFICSGCNIR-HRENORGGSA-N") +AnnotationAssertion( "537.308") +AnnotationAssertion( "537.07609") +AnnotationAssertion( "C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O") +AnnotationAssertion( "CHEBI:13272") +AnnotationAssertion( "CHEBI:20872") +AnnotationAssertion( "CHEBI:3273") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3506-17-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3506-17-0") +AnnotationAssertion( "KEGG:C00789") +AnnotationAssertion( "MetaCyc:CPD-1111") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-{3-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CDP 5-ester with D-ribitol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CDP-L-ribitol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CDPribitol") +AnnotationAssertion(Annotation( "ChemIDplus") "Cdp ribitol") +AnnotationAssertion(Annotation( "ChemIDplus") "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol") +AnnotationAssertion(Annotation( "ChemIDplus") "Cytidine diphosphate ribitol") +AnnotationAssertion( "CHEBI:16022") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CDP-ribitol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-mannose) AnnotationAssertion( "A mannose with D-configuration.") @@ -24271,6 +26148,80 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-xylose) + +AnnotationAssertion( "A UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria.") +AnnotationAssertion( "0") +AnnotationAssertion( "C14H22N2O16P2") +AnnotationAssertion( "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1") +AnnotationAssertion( "DQQDLYVHOTZLOR-OCIMBMBZSA-N") +AnnotationAssertion( "536.27580") +AnnotationAssertion( "536.04446") +AnnotationAssertion( "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:13490") +AnnotationAssertion( "CHEBI:22105") +AnnotationAssertion( "CHEBI:46260") +AnnotationAssertion( "CHEBI:9813") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3616-06-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3616-06-6") +AnnotationAssertion( "HMDB:HMDB0001018") +AnnotationAssertion( "KEGG:C00190") +AnnotationAssertion( "KEGG:G10613") +AnnotationAssertion( "PDBeChem:UDX") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12481102") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20847005") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22008417") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23053089") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24561591") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101812") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-alpha-D-xylose") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-D-xylose") +AnnotationAssertion(Annotation( "ChEBI") "UDP-xylose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-xylose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDPxylose") +AnnotationAssertion(Annotation( "PDBeChem") "URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE") +AnnotationAssertion(Annotation( "ChemIDplus") "Udp xylose") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine diphosphate xylose") +AnnotationAssertion( "CHEBI:16082") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-xylose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (isocitrate(3-)) + +AnnotationAssertion( "Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C6H5O7") +AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3") +AnnotationAssertion( "ODBLHEXUDAPZAU-UHFFFAOYSA-K") +AnnotationAssertion( "189.09970") +AnnotationAssertion( "189.00517") +AnnotationAssertion( "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O") +AnnotationAssertion( "CHEBI:14465") +AnnotationAssertion( "CHEBI:24884") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3971277") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329802") +AnnotationAssertion( "HMDB:HMDB0000193") +AnnotationAssertion( "KEGG:C00311") +AnnotationAssertion( "MetaCyc:Isocitrate") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3971277") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxypropane-1,2,3-tricarboxylate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxylato-2,3-dideoxypentarate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-hydroxytricarballylate") +AnnotationAssertion( "CHEBI:16087") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "isocitrate(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thiosulfate(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid.") @@ -25856,6 +27807,37 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (11-cis-retinyl palmitate) + +AnnotationAssertion( "The 11-cis-isomer of retinyl palmitate.") +AnnotationAssertion( "0") +AnnotationAssertion( "C36H60O2") +AnnotationAssertion( "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+") +AnnotationAssertion( "VYGQUTWHTHXGQB-SXFSSFKVSA-N") +AnnotationAssertion( "524.86040") +AnnotationAssertion( "524.45933") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C") +AnnotationAssertion( "CHEBI:11313") +AnnotationAssertion( "CHEBI:19121") +AnnotationAssertion( "CHEBI:729") +AnnotationAssertion( "HMDB:HMDB0060338") +AnnotationAssertion( "KEGG:C03455") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090052") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3793734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3875178") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-cis-Retinyl palmitate") +AnnotationAssertion(Annotation( "ChEBI") "11-cis-retinyl palmitate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "11-cis-retinyl hexadecanoate") +AnnotationAssertion( "CHEBI:16254") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11-cis-retinyl palmitate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-histidinol) AnnotationAssertion( "An amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer).") @@ -25982,6 +27964,43 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (succinic semialdehyde) + +AnnotationAssertion( "0") +AnnotationAssertion( "C4H6O3") +AnnotationAssertion( "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)") +AnnotationAssertion( "UIUJIQZEACWQSV-UHFFFAOYSA-N") +AnnotationAssertion( "102.08864") +AnnotationAssertion( "102.03169") +AnnotationAssertion( "[H]C(=O)CCC(O)=O") +AnnotationAssertion( "CHEBI:15126") +AnnotationAssertion( "CHEBI:26804") +AnnotationAssertion( "CHEBI:9305") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1745187") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:692-29-5") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:692-29-5") +AnnotationAssertion( "KEGG:C00232") +AnnotationAssertion( "KNApSAcK:C00019682") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0311") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-oxobutanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinic semialdehyde") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "3-formylpropanoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "3-formylpropionic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Oxobutanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinate semialdehyde") +AnnotationAssertion(Annotation( "ChemIDplus") "beta-formylpropionic acid") +AnnotationAssertion(Annotation( "ChEBI") "semialdehyde succinique") +AnnotationAssertion(Annotation( "ChemIDplus") "succinaldehydic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "succinic acid semialdehyde") +AnnotationAssertion( "CHEBI:16265") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "succinic semialdehyde") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nitroethane) AnnotationAssertion( "A nitroalkane that is ethane substituted by a nitro group.") @@ -26303,6 +28322,34 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (11-cis-retinol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C20H30O") +AnnotationAssertion( "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+") +AnnotationAssertion( "FPIPGXGPPPQFEQ-IOUUIBBYSA-N") +AnnotationAssertion( "286.45160") +AnnotationAssertion( "286.22967") +AnnotationAssertion( "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO") +AnnotationAssertion( "CHEBI:11310") +AnnotationAssertion( "CHEBI:11312") +AnnotationAssertion( "CHEBI:19120") +AnnotationAssertion( "CHEBI:728") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22737-96-8") +AnnotationAssertion( "KEGG:C00899") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090005") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-cis-Retinol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11-cis-retinol") +AnnotationAssertion(Annotation( "UniProt") "11-cis-retinol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:16302") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11-cis-retinol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dCTP) AnnotationAssertion( "A 2'-deoxycytidine phosphate having cytosine as the nucleobase.") @@ -28738,6 +30785,52 @@ AnnotationAssertion(rdfs:label "eth SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CMP-N-acetyl-beta-neuraminic acid) + +AnnotationAssertion( "A nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H31N4O16P") +AnnotationAssertion( "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1") +AnnotationAssertion( "TXCIAUNLDRJGJZ-BILDWYJOSA-N") +AnnotationAssertion( "614.45126") +AnnotationAssertion( "614.14727") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion( "CHEBI:13276") +AnnotationAssertion( "CHEBI:13279") +AnnotationAssertion( "CHEBI:20875") +AnnotationAssertion( "CHEBI:3278") +AnnotationAssertion( "CHEBI:44441") +AnnotationAssertion( "CHEBI:59434") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4224251") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3063-71-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3063-71-6") +AnnotationAssertion( "DrugBank:DB02485") +AnnotationAssertion( "KEGG:C00128") +AnnotationAssertion( "KEGG:G10616") +AnnotationAssertion( "PDBeChem:NCC") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27373998") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4224251") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "CMP acetylneuraminic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP-N-acetylneuraminate") +AnnotationAssertion(Annotation( "ChEBI") "CMP-Neu5Ac") +AnnotationAssertion(Annotation( "ChEBI") "CMP-NeuNAc") +AnnotationAssertion(Annotation( "IUPAC") "CMP-beta-Neu5Ac") +AnnotationAssertion(Annotation( "ChEBI") "CMP-sialic acid") +AnnotationAssertion(Annotation( "PDBeChem") "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID") +AnnotationAssertion(Annotation( "ChemIDplus") "Cmp-nana") +AnnotationAssertion(Annotation( "ChemIDplus") "cytidine monophosphate N-acetylneuraminic acid") +AnnotationAssertion(Annotation( "ChEBI") "cytidine-5'-monophospho-N-acetylneuraminic acid") +AnnotationAssertion(Annotation( "ChEBI") "cytidine-5'-monophosphono-N-acetylneuraminic acid") +AnnotationAssertion( "CHEBI:16556") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-acetyl-beta-neuraminic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Margaroyl-EA) AnnotationAssertion( "0") @@ -29415,6 +31508,34 @@ AnnotationAssertion(rdfs:label "dia SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-N-acetyl-D-galactosamine) + +AnnotationAssertion( "A UDP-sugar having N-acetyl-D-galactosamine as the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C17H27N3O17P2") +AnnotationAssertion( "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1") +AnnotationAssertion( "LFTYTUAZOPRMMI-LDDHHVEYSA-N") +AnnotationAssertion( "607.35382") +AnnotationAssertion( "607.08157") +AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion( "CHEBI:13455") +AnnotationAssertion( "CHEBI:13470") +AnnotationAssertion( "CHEBI:22112") +AnnotationAssertion( "CHEBI:9820") +AnnotationAssertion( "KEGG:G10611") +AnnotationAssertion( "PDBeChem:UD2") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-N-acetyl-D-galactosamine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine diphosphate N-acetylgalactosamine") +AnnotationAssertion( "CHEBI:16650") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-N-acetyl-D-galactosamine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((S)-lactate) AnnotationAssertion( "An optically active form of lactate having (S)-configuration.") @@ -30026,6 +32147,21 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylserine 32:1) + +AnnotationAssertion( "0") +AnnotationAssertion( "C38H72NO10P") +AnnotationAssertion( "733.954") +AnnotationAssertion( "733.48938") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PS 32:1") +AnnotationAssertion(Annotation( "SUBMITTER") "PS(32:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylserine(32:1)") +AnnotationAssertion( "CHEBI:167041") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 32:1") +SubClassOf( ) + # Class: (6-aminopenicillanic acid) AnnotationAssertion( "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics.") @@ -30643,6 +32779,39 @@ AnnotationAssertion( "phosphatidylethanolamine O-18:2_20:4") SubClassOf( ) +# Class: (4-hydroxybutyrate) + +AnnotationAssertion( "A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C4H7O3") +AnnotationAssertion( "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1") +AnnotationAssertion( "SJZRECIVHVDYJC-UHFFFAOYSA-M") +AnnotationAssertion( "103.09658") +AnnotationAssertion( "103.04007") +AnnotationAssertion( "OCCCC([O-])=O") +AnnotationAssertion( "CHEBI:12006") +AnnotationAssertion( "CHEBI:20401") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903887") +AnnotationAssertion( "DrugBank:DB01440") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1524032") +AnnotationAssertion( "KEGG:C00989") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0022") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "4-hydroxybutanoate") +AnnotationAssertion(Annotation( "ChemIDplus") "GHB") +AnnotationAssertion(Annotation( "ChemIDplus") "gamma-hydroxybutyrate") +AnnotationAssertion( "CHEBI:16724") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxybutyrate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphatidylcholine 14:0_16:0) AnnotationAssertion( "0") @@ -31506,6 +33675,26 @@ AnnotationAssertion(rdfs:label "mo SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CMP-N-acyl-beta-neuraminic acid) + +AnnotationAssertion( "A CMP-sugar in which the sugar component consists of any N-acyl-beta-neuraminic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H28N4O16PR") +AnnotationAssertion( "599.417") +AnnotationAssertion( "599.12379") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](O)[C@@H](O)CO") +AnnotationAssertion( "CHEBI:13277") +AnnotationAssertion( "CHEBI:20876") +AnnotationAssertion( "CHEBI:3279") +AnnotationAssertion( "KEGG:C01064") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP-N-acylneuraminate") +AnnotationAssertion( "CHEBI:16788") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-acyl-beta-neuraminic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (melatonin) AnnotationAssertion( "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans.") @@ -32228,6 +34417,29 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-galactosamine) + +AnnotationAssertion( "A UDP-amino sugar having alpha-D-galactosamine as the amino-sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H25N3O16P2") +AnnotationAssertion( "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1") +AnnotationAssertion( "CYKLRRKFBPBYEI-KBQKSTHMSA-N") +AnnotationAssertion( "565.31700") +AnnotationAssertion( "565.07101") +AnnotationAssertion( "N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:13503") +AnnotationAssertion( "CHEBI:35263") +AnnotationAssertion( "CHEBI:9843") +AnnotationAssertion( "KEGG:C02467") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDPgalactosamine") +AnnotationAssertion( "CHEBI:16846") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-galactosamine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-lysine) AnnotationAssertion( "The D-enantiomer of the alpha-amino acid lysine.") @@ -32754,6 +34966,51 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (NADH) + +AnnotationAssertion( "A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide.") +AnnotationAssertion( "0") +AnnotationAssertion( "C21H29N7O14P2") +AnnotationAssertion( "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1") +AnnotationAssertion( "BOPGDPNILDQYTO-NNYOXOHSSA-N") +AnnotationAssertion( "665.44126") +AnnotationAssertion( "665.12477") +AnnotationAssertion( "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:13395") +AnnotationAssertion( "CHEBI:13396") +AnnotationAssertion( "CHEBI:21902") +AnnotationAssertion( "CHEBI:44216") +AnnotationAssertion( "CHEBI:7423") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:79324") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-68-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-68-4") +AnnotationAssertion( "COMe:MOL000027") +AnnotationAssertion( "DrugBank:DB00157") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:544241") +AnnotationAssertion( "HMDB:HMDB0001487") +AnnotationAssertion( "KEGG:C00004") +AnnotationAssertion( "KNApSAcK:C00019343") +AnnotationAssertion( "PDBeChem:NAI") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11259315") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19459318") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:79324") +AnnotationAssertion( "Wikipedia:Nicotinamide_adenine_dinucleotide") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NADH") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DPNH") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Reduced nicotinamide adenine dinucleotide") +AnnotationAssertion(Annotation( "ChEBI") "nicotinamide adenine dinucleotide (reduced)") +AnnotationAssertion( "CHEBI:16908") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "NADH") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (salicylic acid) AnnotationAssertion( "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves.") @@ -33235,6 +35492,52 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (ADP-D-ribose) + +AnnotationAssertion( "A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H23N5O14P2") +AnnotationAssertion( "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1") +AnnotationAssertion( "SRNWOUGRCWSEMX-TYASJMOZSA-N") +AnnotationAssertion( "559.31594") +AnnotationAssertion( "559.07167") +AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:13231") +AnnotationAssertion( "CHEBI:20850") +AnnotationAssertion( "CHEBI:2351") +AnnotationAssertion( "CHEBI:32889") +AnnotationAssertion( "CHEBI:40752") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1236193") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6081768") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20762-30-5") +AnnotationAssertion( "KEGG:C00301") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ADP-D-ribose") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(Rib5)ppA") +AnnotationAssertion(Annotation( "ChemIDplus") "5-(adenosine 5'-pyrophosphoryl)-D-ribose") +AnnotationAssertion(Annotation( "ChEBI") "A5'pp5Rib") +AnnotationAssertion(Annotation( "ChemIDplus") "ADP ribose") +AnnotationAssertion(Annotation( "ChEBI") "ADP-Rib") +AnnotationAssertion(Annotation( "ChEBI") "ADP-riboses") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ADPribose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosine diphosphate ribose") +AnnotationAssertion(Annotation( "ChEBI") "AdoPPRib") +AnnotationAssertion(Annotation( "ChemIDplus") "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)") +AnnotationAssertion(Annotation( "ChemIDplus") "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose") +AnnotationAssertion(Annotation( "ChemIDplus") "adenosine 5'-diphosphoribose") +AnnotationAssertion(Annotation( "ChemIDplus") "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose") +AnnotationAssertion(Annotation( "ChemIDplus") "adenosine diphosphate ribose") +AnnotationAssertion(Annotation( "DrugBank") "ribose adenosinediphosphate") +AnnotationAssertion( "CHEBI:16960") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ADP-D-ribose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (monoacylglycerol phosphate) AnnotationAssertion( "Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid.") @@ -35536,6 +37839,27 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (11,12-Epoxyeicosatrienoic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C20H32O3") +AnnotationAssertion( "InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+") +AnnotationAssertion( "DXOYQVHGIODESM-ATELOPIESA-N") +AnnotationAssertion( "320.473") +AnnotationAssertion( "320.23514") +AnnotationAssertion( "O1C(C1C/C=C/C/C=C/CCCC(O)=O)C/C=C/CCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81276-02-0") +AnnotationAssertion( "Chemspider:4510033") +AnnotationAssertion( "HMDB:HMDB0004673") +AnnotationAssertion( "KEGG:C14770") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03090011") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:171868") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11,12-Epoxyeicosatrienoic acid") +SubClassOf( ) + # Class: (pinene) AnnotationAssertion( "0") @@ -35805,6 +38129,53 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-glucuronic acid) + +AnnotationAssertion( "A UDP-sugar having alpha-D-glucuronic acid as the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H22N2O18P2") +AnnotationAssertion( "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1") +AnnotationAssertion( "HDYANYHVCAPMJV-LXQIFKJMSA-N") +AnnotationAssertion( "580.28538") +AnnotationAssertion( "580.03429") +AnnotationAssertion( "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion( "CHEBI:13489") +AnnotationAssertion( "CHEBI:13506") +AnnotationAssertion( "CHEBI:22104") +AnnotationAssertion( "CHEBI:46309") +AnnotationAssertion( "CHEBI:9846") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78881") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2616-64-0") +AnnotationAssertion( "HMDB:HMDB0000935") +AnnotationAssertion( "KEGG:C00167") +AnnotationAssertion( "KEGG:G10612") +AnnotationAssertion( "KNApSAcK:C00007238") +AnnotationAssertion( "PDBeChem:UGA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11420884") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13984680") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14351193") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16300963") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19375693") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19564155") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78881") +AnnotationAssertion( "Wikipedia:Uridine_diphosphate_glucuronic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-D-glucuronate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-alpha-D-glucuronate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDPglucuronate") +AnnotationAssertion(Annotation( "PDBeChem") "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID") +AnnotationAssertion(Annotation( "ChemIDplus") "uridine diphosphate glucuronic acid") +AnnotationAssertion( "CHEBI:17200") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (IMP) AnnotationAssertion( "A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase.") @@ -37804,6 +40175,56 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (cytidine 5'-monophosphate) + +AnnotationAssertion( "A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H14N3O8P") +AnnotationAssertion( "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "IERHLVCPSMICTF-XVFCMESISA-N") +AnnotationAssertion( "323.19664") +AnnotationAssertion( "323.05185") +AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1") +AnnotationAssertion( "CHEBI:13274") +AnnotationAssertion( "CHEBI:23520") +AnnotationAssertion( "CHEBI:3275") +AnnotationAssertion( "CHEBI:41312") +AnnotationAssertion( "CHEBI:41319") +AnnotationAssertion( "CHEBI:41666") +AnnotationAssertion( "CHEBI:41691") +AnnotationAssertion( "CHEBI:47362") +AnnotationAssertion( "CHEBI:48799") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-37-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-37-6") +AnnotationAssertion( "DrugBank:DB03403") +AnnotationAssertion( "HMDB:HMDB0000095") +AnnotationAssertion( "KEGG:C00055") +AnnotationAssertion( "KEGG:G10621") +AnnotationAssertion( "MetaCyc:CMP") +AnnotationAssertion( "PDBeChem:C5P") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21968653") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22991951") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24053133") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2559771") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:46982") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-cytidylic acid") +AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-monophosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine-5'-monophosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidylic acid") +AnnotationAssertion(Annotation( "ChEBI") "cytidylate") +AnnotationAssertion(Annotation( "ChEBI") "pC") +AnnotationAssertion( "CHEBI:17361") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cytidine 5'-monophosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (quinoline) AnnotationAssertion( "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring.") @@ -38072,6 +40493,63 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-pyridoxic acid) + +AnnotationAssertion( "A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H9NO4") +AnnotationAssertion( "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)") +AnnotationAssertion( "HXACOUQIXZGNBF-UHFFFAOYSA-N") +AnnotationAssertion( "183.16140") +AnnotationAssertion( "183.05316") +AnnotationAssertion( "Cc1ncc(CO)c(C(O)=O)c1O") +AnnotationAssertion( "CHEBI:1928") +AnnotationAssertion( "CHEBI:20474") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:384006") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82-82-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82-82-6") +AnnotationAssertion( "Chemspider:6467") +AnnotationAssertion( "FooDB:FDB021874") +AnnotationAssertion( "HMDB:HMDB0000017") +AnnotationAssertion( "KEGG:C00847") +AnnotationAssertion( "KNApSAcK:C00052160") +AnnotationAssertion( "MetaCyc:CPD-1112") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11756060") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1462525") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14747687") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1783639") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17868768") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23535534") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2580028") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28778380") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30845778") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32346589") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8505768") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:384006") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Pyridoxic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine") +AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "4-Pyridoxinsaeure") +AnnotationAssertion(Annotation( "ChemIDplus") "4-pyridoxinecarboxylic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "4-pyridoxinic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "4-pyridoxylic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "pyridoxic acid") +AnnotationAssertion( "CHEBI:17405") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-pyridoxic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2-trans,6-trans-farnesyl diphosphate) AnnotationAssertion( "The trans,trans-stereoisomer of farnesyl diphosphate.") @@ -38484,6 +40962,34 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (cholesteryl beta-D-glucoside) + +AnnotationAssertion( "0") +AnnotationAssertion( "C33H56O6") +AnnotationAssertion( "InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1") +AnnotationAssertion( "FSMCJUNYLQOAIM-UQBZCTSOSA-N") +AnnotationAssertion( "548.79414") +AnnotationAssertion( "548.40769") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C") +AnnotationAssertion( "CHEBI:13984") +AnnotationAssertion( "CHEBI:23209") +AnnotationAssertion( "CHEBI:3664") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26671-80-7") +AnnotationAssertion( "KEGG:C03855") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholest-5-en-3beta-yl beta-D-glucopyranoside") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(3beta)-cholest-5-en-3-yl D-glucopyranoside") +AnnotationAssertion(Annotation( "ChemIDplus") "Cholesterol glucoside") +AnnotationAssertion(Annotation( "ChemIDplus") "Cholesteryl glucoside") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholesteryl-beta-D-glucoside") +AnnotationAssertion(Annotation( "UniProt") "cholesteryl 3-beta-D-glucoside") +AnnotationAssertion( "CHEBI:17495") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cholesteryl beta-D-glucoside") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glycolic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated.") @@ -38834,6 +41340,45 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (GDP) + +AnnotationAssertion( "A purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H15N5O11P2") +AnnotationAssertion( "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "QGWNDRXFNXRZMB-UUOKFMHZSA-N") +AnnotationAssertion( "443.20072") +AnnotationAssertion( "443.02433") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:13327") +AnnotationAssertion( "CHEBI:14379") +AnnotationAssertion( "CHEBI:24448") +AnnotationAssertion( "CHEBI:42738") +AnnotationAssertion( "CHEBI:5212") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:146-91-8") +AnnotationAssertion( "DrugBank:DB04315") +AnnotationAssertion( "HMDB:HMDB0001201") +AnnotationAssertion( "KEGG:C00035") +AnnotationAssertion( "KEGG:G10620") +AnnotationAssertion( "PDBeChem:GDP") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18439413") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9271366") +AnnotationAssertion( "Wikipedia:Guanosine_diphosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GDP") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanosine 5'-(trihydrogen diphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanosine 5'-diphosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanosine diphosphate") +AnnotationAssertion( "CHEBI:17552") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (O-phosphoethanolamine) AnnotationAssertion( "The ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain.") @@ -39763,6 +42308,90 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (all-trans-retinyl palmitate) + +AnnotationAssertion( "An all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is used in cosmetic products to treat various skin disorders such as acne, skin aging, wrinkles, dark spots, and also protect against psoriasis.") +AnnotationAssertion( "0") +AnnotationAssertion( "C36H60O2") +AnnotationAssertion( "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+") +AnnotationAssertion( "VYGQUTWHTHXGQB-FFHKNEKCSA-N") +AnnotationAssertion( "524.86040") +AnnotationAssertion( "524.45933") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C") +AnnotationAssertion( "CHEBI:12784") +AnnotationAssertion( "CHEBI:26542") +AnnotationAssertion( "CHEBI:8819") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-81-2") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-81-2") +AnnotationAssertion( "Chemspider:4444162") +AnnotationAssertion( "DrugBank:DBSALT000855") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4197") +AnnotationAssertion( "FooDB:FDB030671") +AnnotationAssertion( "HMDB:HMDB0003648") +AnnotationAssertion( "KEGG:C02588") +AnnotationAssertion( "KEGG:D00164") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090013") +AnnotationAssertion( "MetaCyc:CHOCOLA_A") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11236082") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16149731") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23290361") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23651513") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23945125") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24657715") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998947") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26224426") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29025343") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29363259") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29412915") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29571474") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30031321") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30316701") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30551390") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30972178") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31369745") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32353979") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32846153") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33202630") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33290311") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33621371") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33658762") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8157860") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8359391") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9125314") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9380354") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1917366") +AnnotationAssertion( "Wikipedia:Retinyl_palmitate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-retinyl palmitate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate") +AnnotationAssertion(Annotation( "LIPID_MAPS") "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoic acid ester") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Afaxin") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alphalin") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aquasol A") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Arovit") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chocola A") +AnnotationAssertion(Annotation( "ChEBI") "O(15)-hexadecanoylretinol") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Optovit-A") +AnnotationAssertion(Annotation( "ChemIDplus") "all-trans-retinol palmitate") +AnnotationAssertion(Annotation( "UniProt") "all-trans-retinyl hexadecanoate") +AnnotationAssertion(Annotation( "ChemIDplus") "retinol hexadecanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "retinol palmitate") +AnnotationAssertion(Annotation( "ChemIDplus") "retinyl hexadecanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "retinyl palmitate") +AnnotationAssertion(Annotation( "HMDB") "trans-retinol palmitate") +AnnotationAssertion(Annotation( "HMDB") "trans-retinyl palmitate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "vitamin A palmitate") +AnnotationAssertion( "CHEBI:17616") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-trans-retinyl palmitate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ferulic acid) AnnotationAssertion( "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring.") @@ -39827,6 +42456,50 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (ferroheme b) + +AnnotationAssertion( "Heme b in which the iron has oxidation state +2.") +AnnotationAssertion( "0") +AnnotationAssertion( "C34H32FeN4O4") +AnnotationAssertion( "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;") +AnnotationAssertion( "KABFMIBPWCXCRK-RGGAHWMASA-L") +AnnotationAssertion( "616.48700") +AnnotationAssertion( "616.17729") +AnnotationAssertion( "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2") +AnnotationAssertion( "CHEBI:14957") +AnnotationAssertion( "CHEBI:5651") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:953574") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14875-96-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14875-96-8") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:95291") +AnnotationAssertion( "KEGG:C00032") +AnnotationAssertion( "PDB:3KS0") +AnnotationAssertion( "PDBeChem:HEM") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20546754") +AnnotationAssertion( "YMDB:YMDB00041") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(protoporphyrinato)iron(II)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Fe(ppIX)") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Haem") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heme") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protoheme") +AnnotationAssertion(Annotation( "IUPAC") "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)") +AnnotationAssertion(Annotation( "IUPAC") "[Fe(ppIX)]") +AnnotationAssertion(Annotation( "ChEBI") "ferroprotoheme") +AnnotationAssertion(Annotation( "ChemIDplus") "ferroprotoporphyrin IX") +AnnotationAssertion(Annotation( "ChemIDplus") "ferrous protoheme") +AnnotationAssertion(Annotation( "ChemIDplus") "ferrous protoheme IX") +AnnotationAssertion(Annotation( "ChemIDplus") "iron(II) protoporphyrin IX") +AnnotationAssertion(Annotation( "ChEBI") "protoferroheme") +AnnotationAssertion( "CHEBI:17627") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ferroheme b") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (kanamycin A) AnnotationAssertion( "0") @@ -40228,6 +42901,45 @@ AnnotationAssertion( "ribonucleoside diphosphate") SubClassOf( ) +# Class: (CTP) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H16N3O14P3") +AnnotationAssertion( "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PCDQPRRSZKQHHS-XVFCMESISA-N") +AnnotationAssertion( "483.15644") +AnnotationAssertion( "482.98451") +AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1") +AnnotationAssertion( "CHEBI:13286") +AnnotationAssertion( "CHEBI:23522") +AnnotationAssertion( "CHEBI:3285") +AnnotationAssertion( "CHEBI:41675") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:71190") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-47-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-47-4") +AnnotationAssertion( "DrugBank:DB02431") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:723598") +AnnotationAssertion( "KEGG:C00063") +AnnotationAssertion( "KNApSAcK:C00019639") +AnnotationAssertion( "PDBeChem:CTP") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CTP") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-(tetrahydrogen triphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "5'-CTP") +AnnotationAssertion(Annotation( "PDBeChem") "CYTIDINE-5'-TRIPHOSPHATE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine 5'-triphosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine triphosphate") +AnnotationAssertion(Annotation( "ChEBI") "H4ctp") +AnnotationAssertion( "CHEBI:17677") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CTP") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (vitamin C) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms.") @@ -41389,6 +44101,41 @@ AnnotationAssertion(rdfs:label "org SubClassOf( ) SubClassOf( ) +# Class: (alpha-ketoglutarate-13C4) + +AnnotationAssertion( "0") +AnnotationAssertion( "C[13C]4H6O5") +AnnotationAssertion( "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1") +AnnotationAssertion( "KPGXRSRHYNQIFN-SAXDBNRNSA-N") +AnnotationAssertion( "150.067") +AnnotationAssertion( "150.03494") +AnnotationAssertion( "OC(=O)[13CH2][13CH2][13C](=O)[13C](O)=O") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-oxo(1,2,3,4-13C4)pentanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:178058") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-ketoglutarate-13C4") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (alpha-ketoglutaric acid-13C4) + +AnnotationAssertion( "0") +AnnotationAssertion( "C[13C]4H6O5") +AnnotationAssertion( "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1") +AnnotationAssertion( "KPGXRSRHYNQIFN-SAXDBNRNSA-N") +AnnotationAssertion( "150.067") +AnnotationAssertion( "150.03494") +AnnotationAssertion( "O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:178083") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-ketoglutaric acid-13C4") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "A glycero-3-phosphocholine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position.") @@ -41755,6 +44502,28 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (transfer RNA) + +AnnotationAssertion( "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis.") +AnnotationAssertion( "C10H17O10PR2(C5H8O6PR)n") +AnnotationAssertion( "CHEBI:10652") +AnnotationAssertion( "CHEBI:15145") +AnnotationAssertion( "CHEBI:15163") +AnnotationAssertion( "CHEBI:15164") +AnnotationAssertion( "CHEBI:15165") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9014-25-9") +AnnotationAssertion( "KEGG:C00066") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "transfer RNA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "transfer RNA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "RNA, transfer") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tRNA") +AnnotationAssertion(Annotation( "UniProt") "tRNA") +AnnotationAssertion( "CHEBI:17843") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "transfer RNA") +SubClassOf( ) + # Class: (p-cresol) AnnotationAssertion( "A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals.") @@ -43547,6 +46316,40 @@ AnnotationAssertion(rdfs:label "PS SubClassOf( ) SubClassOf( ) +# Class: (UDP-D-glucose) + +AnnotationAssertion( "A UDP-sugar having D-glucose as the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H24N2O17P2") +AnnotationAssertion( "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1") +AnnotationAssertion( "HSCJRCZFDFQWRP-RDKQLNKOSA-N") +AnnotationAssertion( "566.30186") +AnnotationAssertion( "566.05502") +AnnotationAssertion( "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:13498") +AnnotationAssertion( "CHEBI:13505") +AnnotationAssertion( "CHEBI:22103") +AnnotationAssertion( "CHEBI:27234") +AnnotationAssertion( "CHEBI:9845") +AnnotationAssertion( "CHEBI:9895") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:133-89-1") +AnnotationAssertion( "KEGG:C00029") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-D-glucose") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "UDP-Glc") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDP-glucose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UDPglucose") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine diphosphate glucose") +AnnotationAssertion(Annotation( "JCBN") "uridinediphosphoglucose") +AnnotationAssertion( "CHEBI:18066") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-D-glucose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dTDP) AnnotationAssertion( "A thymidine phosphate having a diphosphate group at the 5'-position.") @@ -43819,6 +46622,40 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CMP-N-glycoloyl-beta-neuraminic acid) + +AnnotationAssertion( "A CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H31N4O17P") +AnnotationAssertion( "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1") +AnnotationAssertion( "HOEWKBQADMRCLO-UIUGZIMDSA-N") +AnnotationAssertion( "630.45066") +AnnotationAssertion( "630.14218") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion( "CHEBI:13278") +AnnotationAssertion( "CHEBI:13280") +AnnotationAssertion( "CHEBI:20877") +AnnotationAssertion( "CHEBI:3280") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7789465") +AnnotationAssertion( "KEGG:C03691") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15556760") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27373998") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7789465") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP-N-glycoloylneuraminate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP-N-glycolylneuraminate") +AnnotationAssertion(Annotation( "ChEBI") "CMP-Neu5Gc") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CMP-NeuNGc") +AnnotationAssertion(Annotation( "ChEBI") "CMP-beta-Neu5Gc") +AnnotationAssertion(Annotation( "ChEBI") "cytidine-5'-monophosphono-N-glycoloyllneuraminic acid") +AnnotationAssertion( "CHEBI:18098") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-glycoloyl-beta-neuraminic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyclohexanol) AnnotationAssertion( "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols.") @@ -44335,6 +47172,104 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (gamma-tocopherol) + +AnnotationAssertion( "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils.") +AnnotationAssertion( "0") +AnnotationAssertion( "C28H48O2") +AnnotationAssertion( "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1") +AnnotationAssertion( "QUEDXNHFTDJVIY-DQCZWYHMSA-N") +AnnotationAssertion( "416.67952") +AnnotationAssertion( "416.36543") +AnnotationAssertion( "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1") +AnnotationAssertion( "CHEBI:10579") +AnnotationAssertion( "CHEBI:12406") +AnnotationAssertion( "CHEBI:24199") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605428769") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607289207") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:93072") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-28-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-28-4") +AnnotationAssertion( "Chemspider:83708") +AnnotationAssertion( "DrugBank:DB15394") +AnnotationAssertion( "FooDB:FDB002431") +AnnotationAssertion( "HMDB:HMDB0001492") +AnnotationAssertion( "KEGG:C02483") +AnnotationAssertion( "KNApSAcK:C00007365") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR02020065") +AnnotationAssertion( "MetaCyc:GAMA-TOCOPHEROL") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10875465") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1146729") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11811542") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14871472") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14988604") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15189696") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15190048") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15213374") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15256801") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15493460") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15753151") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15932790") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16115338") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16336861") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16384840") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16400056") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16481153") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16875031") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17823432") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18582912") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19838939") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411374") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22513202") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607470") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22888664") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429409") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2388136") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23993952") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25501796") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25916693") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28211759") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28506847") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28629117") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30361021") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31136626") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31583056") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31957471") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32065446") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32197490") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32488024") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33352218") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33549947") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6618108") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6875389") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6959572") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8514270") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9537614") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9808643") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:93072") +AnnotationAssertion( "Wikipedia:Gamma-Tocopherol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Tocopherol") +AnnotationAssertion(Annotation( "UniProt") "gamma-tocopherol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "(+)-gamma-tocopherol") +AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol") +AnnotationAssertion(Annotation( "ChemIDplus") "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol") +AnnotationAssertion(Annotation( "HMDB") "(2R,4'R,8'R)-gamma-tocopherol") +AnnotationAssertion(Annotation( "HMDB") "(R,R,R)-gamma-tocopherol") +AnnotationAssertion(Annotation( "ChEBI") "7,8-dimethyltocol") +AnnotationAssertion(Annotation( "ChemIDplus") "D-gamma-tocopherol") +AnnotationAssertion(Annotation( "ChEBI") "E308") +AnnotationAssertion(Annotation( "ChEBI") "RRR-gamma-tocopherol") +AnnotationAssertion( "CHEBI:18185") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "gamma-tocopherol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tyrosine) AnnotationAssertion( "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring.") @@ -44537,6 +47472,61 @@ AnnotationAssertion(rdfs:label "sel SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine) + +AnnotationAssertion( "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C56H96N3O31R") +AnnotationAssertion( "1307.365") +AnnotationAssertion( "1306.60278") +AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O") +AnnotationAssertion( "CHEBI:12946") +AnnotationAssertion( "CHEBI:21145") +AnnotationAssertion( "CHEBI:4149") +AnnotationAssertion( "CHEBI:52056") +AnnotationAssertion( "KEGG:C04911") +AnnotationAssertion( "KEGG:G00110") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1371229") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1379980") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15546874") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16758576") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19726417") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2457654") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25748038") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25867522") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26050638") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26405107") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28188832") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28416698") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6204642") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7693874") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8857725") +AnnotationAssertion( "Wikipedia:GM1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GM1") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GM1a") +AnnotationAssertion(Annotation( "ChEBI") "Gal(beta1-3)GalNAc(beta1-4)[Neu5Ac(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer") +AnnotationAssertion(Annotation( "ChEBI") "Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1Cer") +AnnotationAssertion(Annotation( "ChEBI") "alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphing-4-enine") +AnnotationAssertion(Annotation( "ChEBI") "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer") +AnnotationAssertion(Annotation( "JCBN") "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer") +AnnotationAssertion(Annotation( "ChEBI") "ganglioside GM1") +AnnotationAssertion(Annotation( "ChEBI") "monosialo GM1") +AnnotationAssertion(Annotation( "ChEBI") "monosialoganglioside-GM1") +AnnotationAssertion( "CHEBI:18216") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (xylose) AnnotationAssertion( "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient.") @@ -45621,6 +48611,43 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (anserine) + +AnnotationAssertion( "A dipeptide comprising of beta-alanine and 3-methyl-L-histidine units.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H16N4O3") +AnnotationAssertion( "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1") +AnnotationAssertion( "MYYIAHXIVFADCU-QMMMGPOBSA-N") +AnnotationAssertion( "240.25920") +AnnotationAssertion( "240.12224") +AnnotationAssertion( "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O") +AnnotationAssertion( "CHEBI:10349") +AnnotationAssertion( "CHEBI:13836") +AnnotationAssertion( "CHEBI:22828") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89932") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:584-85-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:584-85-0") +AnnotationAssertion( "HMDB:HMDB0000194") +AnnotationAssertion( "KEGG:C01262") +AnnotationAssertion( "MetaCyc:CPD-401") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18076890") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22895378") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211545") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89932") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anserine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(alpha)-(beta-alanyl)-N(pros)-methylhistidine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Alanyl-N(pai)-methyl-L-histidine") +AnnotationAssertion(Annotation( "IUPAC") "beta-alanyl-3-methyl-L-histidine") +AnnotationAssertion( "CHEBI:18323") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "anserine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lysophosphatidylserine 18:1) AnnotationAssertion( "A lysophosphatidylserine in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond.") @@ -47276,6 +50303,46 @@ AnnotationAssertion( "delta-lactone") SubClassOf( ) +# Class: (alpha-D-glucuronate) + +AnnotationAssertion( "A D-glucopyranuronate that has alpha configuration at the anomeric centre.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H9O7") +AnnotationAssertion( "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1") +AnnotationAssertion( "AEMOLEFTQBMNLQ-WAXACMCWSA-M") +AnnotationAssertion( "193.132") +AnnotationAssertion( "193.03538") +AnnotationAssertion( "O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O") +AnnotationAssertion(Annotation( "UniProt") "alpha-D-glucuronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:189642") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-glucuronate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (5-methyltetrahydrofolate(2-)) + +AnnotationAssertion( "A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C20H23N7O6") +AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12?,13-/m0/s1") +AnnotationAssertion( "ZNOVTXRBGFNYRX-ABLWVSNPSA-L") +AnnotationAssertion( "457.448") +AnnotationAssertion( "457.17208") +AnnotationAssertion( "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzamido)pentanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "5-methyltetrahydrofolic acid dianion") +AnnotationAssertion(Annotation( "ChEBI") "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamate(2-)") +AnnotationAssertion( "CHEBI:189667") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-methyltetrahydrofolate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Ophthalmate) AnnotationAssertion( "-1") @@ -47362,6 +50429,38 @@ AnnotationAssertion(rdfs:label "Ar SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (SM(d32:1)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C37H75N2O6P") +AnnotationAssertion( "InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h26,28,35-36,40H,6-25,27,29-34H2,1-5H3,(H-,38,41,42,43)/t35-,36+/m0/s1") +AnnotationAssertion( "JXSQOUIEMHTUOA-MPQUPPDSSA-N") +AnnotationAssertion( "674.989") +AnnotationAssertion( "674.53628") +AnnotationAssertion( "P(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-5-enyl] 2-(trimethylazaniumyl)ethyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:190214") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "SM(d32:1)") +SubClassOf( ) + +# Class: (SM(d41:1)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C46H93N2O6P") +AnnotationAssertion( "InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,44-45,49H,6-34,36,38-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1") +AnnotationAssertion( "DTPFQPFJIOUFBQ-YWPUXERESA-N") +AnnotationAssertion( "801.232") +AnnotationAssertion( "800.67713") +AnnotationAssertion( "P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-5-enyl] 2-(trimethylazaniumyl)ethyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:190231") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "SM(d41:1)") +SubClassOf( ) + # Class: (4-amino-3-hydroxynaphthalene-1-sulfonic acid) AnnotationAssertion( "0") @@ -47540,6 +50639,24 @@ AnnotationAssertion(rdfs:label "im SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylinositol 34:0) + +AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol in which the two acyl groups contain a total of 34 carbon atoms and no double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C43H83O13P") +AnnotationAssertion( "839.087") +AnnotationAssertion( "838.55713") +AnnotationAssertion( "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PI 34:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PI(34:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylinositol(34:0)") +AnnotationAssertion( "CHEBI:190529") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 34:0") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (branched-chain keto acid) AnnotationAssertion( "An oxo carboxylic acid in which the parent hydrocarbon chain has one or more alkyl substituents. Derivatives formed from the first step in the metabolism of branched-chain amino acids and can provide important information on animal health and disease.") @@ -48426,6 +51543,64 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (11-cis-retinyl ester) + +AnnotationAssertion( "0") +AnnotationAssertion( "C21H29O2R") +AnnotationAssertion( "313.455") +AnnotationAssertion( "313.21676") +AnnotationAssertion( "C1(/C=C/C(=C/C=C\\C(=C\\COC(*)=O)\\C)/C)=C(C)CCCC1(C)C") +AnnotationAssertion(Annotation( "UniProt") "11-cis-retinyl ester") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:195358") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11-cis-retinyl ester") +SubClassOf( ) + +# Class: (PABA/NO) + +AnnotationAssertion( "A C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H16N6O8") +AnnotationAssertion( "InChI=1S/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3") +AnnotationAssertion( "DZJYJYAXGBNEMK-UHFFFAOYSA-N") +AnnotationAssertion( "420.338") +AnnotationAssertion( "420.10296") +AnnotationAssertion( "CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O") +AnnotationAssertion(Annotation( "SUBMITTER") "CAS:875769-11-2") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15102935") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16288082") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16399394") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16451080") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18060792") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19053760") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19662104") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19773442") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20000791") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20232108") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21455987") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21949595") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22654912") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23617697") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26043946") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate") +AnnotationAssertion(Annotation( "SUBMITTER") "PABA/NO") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "5-[(3,3-dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate") +AnnotationAssertion(Annotation( "ChEBI") "O(2)-(2,4-dinitro-5-(4-(N-methylamino)benzoyloxy)phenyl) 1-(N,N-dimethylamino)diazen-1-ium-1,2-diolate") +AnnotationAssertion( "CHEBI:195533") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "PABA/NO") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2-deoxyribose phosphate) AnnotationAssertion( "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose.") @@ -48463,6 +51638,34 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-D-glucuronic acid) + +AnnotationAssertion( "A UDP-sugar having D-glucopyranuronic acid as the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H22N2O18P2") +AnnotationAssertion( "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14?/m1/s1") +AnnotationAssertion( "HDYANYHVCAPMJV-MCYVOLKRSA-N") +AnnotationAssertion( "580.285") +AnnotationAssertion( "580.03429") +AnnotationAssertion( "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27834878") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35043627") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4333589") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4373069") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4393018") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5737946") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "UDP-GlcA") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucuronic acid") +AnnotationAssertion(Annotation( "ChEBI") "UDPGA") +AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphate glucuronic acid") +AnnotationAssertion(Annotation( "ChEBI") "uridine-5'-diphosphoglucuronic acid") +AnnotationAssertion( "CHEBI:197331") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-D-glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (NMR solvent) AnnotationAssertion( "A solvent used in nuclear magnetic resonance (NMR) spectroscopy.") @@ -48883,6 +52086,59 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5,10-methylenetetrahydrofolic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C20H23N7O6") +AnnotationAssertion( "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1") +AnnotationAssertion( "QYNUQALWYRSVHF-ABLWVSNPSA-N") +AnnotationAssertion( "457.44020") +AnnotationAssertion( "457.17098") +AnnotationAssertion( "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:72305") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:20502") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,10-methylenetetrahydrofolic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (5,6,7,8-tetrahydrofolic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C19H23N7O6") +AnnotationAssertion( "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1") +AnnotationAssertion( "MSTNYGQPCMXVAQ-KIYNQFGBSA-N") +AnnotationAssertion( "445.42950") +AnnotationAssertion( "445.17098") +AnnotationAssertion( "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:101189") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135-16-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135-16-0") +AnnotationAssertion( "DrugBank:DB00116") +AnnotationAssertion( "KEGG:C00101") +AnnotationAssertion( "KNApSAcK:C00007249") +AnnotationAssertion(Annotation( "ChemIDplus") "5,6,7,8-tetrahydrofolic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-THFA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-Tetrahydrofolate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-Tetrahydrofolic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6,7,8-Tetrahydrofolate") +AnnotationAssertion(Annotation( "ChEBI") "THF") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "THF") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrahydrofolic acid") +AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate") +AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydrofolic acid") +AnnotationAssertion( "CHEBI:20506") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,6,7,8-tetrahydrofolic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (5-bromouracil) AnnotationAssertion( "A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen.") @@ -49137,6 +52393,18 @@ AnnotationAssertion(rdfs:label "C-g SubClassOf( ) SubClassOf( ) +# Class: (CMP-sugar) + +AnnotationAssertion( "A pyrimidine nucleotide-sugar having CMP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage.") +AnnotationAssertion(Annotation( "ChEBI") "CMP-sugar") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "CMP-sugars") +AnnotationAssertion( "CHEBI:20878") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-sugar") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-4'-phosphopantothenate(2-)) AnnotationAssertion( "-2") @@ -49300,6 +52568,39 @@ AnnotationAssertion( "ribose diphosphate") SubClassOf( ) +# Class: (GDP-hexose) + +AnnotationAssertion( "A GDP-sugar in which the sugar component is a hexosyl residue.") +AnnotationAssertion(Annotation( "ChEBI") "GDP-hexose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GDP-hexoses") +AnnotationAssertion( "CHEBI:21167") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP-hexose") +SubClassOf( ) + +# Class: (GDP-mannose) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GDP-mannoses") +AnnotationAssertion( "CHEBI:21168") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP-mannose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (GDP-sugar) + +AnnotationAssertion(Annotation( "ChEBI") "GDP-sugar") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GDP-sugars") +AnnotationAssertion( "CHEBI:21169") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP-sugar") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ICR-170) AnnotationAssertion( "0") @@ -49737,6 +53038,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-D-galactosamine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C15H25N3O16P2") +AnnotationAssertion( "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1") +AnnotationAssertion( "CYKLRRKFBPBYEI-KIARSPAKSA-N") +AnnotationAssertion( "565.31714") +AnnotationAssertion( "565.07101") +AnnotationAssertion( "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17479-06-0") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Udp galactosamine") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 5'-diphosphogalactosamine") +AnnotationAssertion(Annotation( "ChEBI") "Uridine diphosphate galactosamine") +AnnotationAssertion(Annotation( "ChemIDplus") "Uridine diphosphate galactosamine") +AnnotationAssertion( "CHEBI:22099") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-D-galactosamine") +SubClassOf( ) + # Class: (UDP-D-glucosamine) AnnotationAssertion( "0") @@ -51952,6 +55275,15 @@ AnnotationAssertion( "chitin synthesis inhibitor") SubClassOf( ) +# Class: (Octadec-9-enoic acid anion) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:231086") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Octadec-9-enoic acid anion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chloride salt) AnnotationAssertion( "chebi_ontology") @@ -54163,6 +57495,41 @@ AnnotationAssertion( "glucosyl group") SubClassOf( ) +# Class: (glucuronate) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H9O7") +AnnotationAssertion( "193.132") +AnnotationAssertion( "193.03483") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucuronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "gluconuronate") +AnnotationAssertion( "CHEBI:24297") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucuronate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (glucuronic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O7") +AnnotationAssertion( "194.140") +AnnotationAssertion( "194.04265") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24617284") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24879518") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Glucuronsaeure") +AnnotationAssertion(Annotation( "ChEBI") "Glukuronsaeure") +AnnotationAssertion( "CHEBI:24298") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutamic acid derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues.") @@ -54878,6 +58245,32 @@ AnnotationAssertion( "hexose 1-phosphate") SubClassOf( ) +# Class: (hexuronate) + +AnnotationAssertion( "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid.") +AnnotationAssertion( "CHEBI:60934") +AnnotationAssertion(Annotation( "ChEBI") "hexuronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hexuronates") +AnnotationAssertion(Annotation( "ChEBI") "hexuronide") +AnnotationAssertion(Annotation( "ChEBI") "hexuronides") +AnnotationAssertion( "CHEBI:24591") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexuronate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (hexuronic acid) + +AnnotationAssertion(Annotation( "ChEBI") "hexuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hexuronic acids") +AnnotationAssertion( "CHEBI:24592") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (histidine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of histidine at the amino group or the carboxy group, or from the replacement of any hydrogen of histidine by a heteroatom. The definition normally excludes peptides containing alanine residues.") @@ -56093,6 +59486,80 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (adrenosterone) + +AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H24O3") +AnnotationAssertion( "InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1") +AnnotationAssertion( "RZRPTBIGEANTGU-IRIMSJTPSA-N") +AnnotationAssertion( "300.393") +AnnotationAssertion( "300.17254") +AnnotationAssertion( "C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:382-45-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:382-45-6") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:382-45-6") +AnnotationAssertion( "HMDB:HMDB0006772") +AnnotationAssertion( "KEGG:C05285") +AnnotationAssertion( "MetaCyc:CPD-18926") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10469997") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12434991") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12460593") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13061495") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13414169") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14288792") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14297229") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14308712") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16216911") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17360211") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17889091") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20355175") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2295425") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22987608") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23685396") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25435279") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25917864") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26478560") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26865584") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27154751") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27889993") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27901631") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28234803") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28472487") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4243440") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5215809") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5764541") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5870893") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6057562") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7927284") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:955389") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3036825") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "androst-4-ene-3,11,17-trione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "11-Keto-androstenedione") +AnnotationAssertion(Annotation( "ChemIDplus") "11-OXO") +AnnotationAssertion(Annotation( "ChemIDplus") "11-Oxy-4-androstenedione") +AnnotationAssertion(Annotation( "ChEBI") "11-ketoandrostenedione") +AnnotationAssertion(Annotation( "MetaCyc") "11-oxoandrost-4-ene-3,17-dione") +AnnotationAssertion(Annotation( "ChEBI") "11-oxoandrostenedione") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Androsten-3,11,17-trione") +AnnotationAssertion(Annotation( "ChemIDplus") "Andrenosterone") +AnnotationAssertion(Annotation( "ChemIDplus") "NSC 12166") +AnnotationAssertion(Annotation( "ChemIDplus") "Reichstein's substance G") +AnnotationAssertion(Annotation( "UniProt") "androst-4-ene-3,11,17-trione") +AnnotationAssertion( "CHEBI:2495") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "adrenosterone") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (kanamycins) AnnotationAssertion( "chebi_ontology") @@ -56384,6 +59851,22 @@ AnnotationAssertion( "linear tetrapyrrole") SubClassOf( ) +# Class: (linolenic acid) + +AnnotationAssertion( "A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "C18:3") +AnnotationAssertion(Annotation( "ChEBI") "Linolensaeure") +AnnotationAssertion(Annotation( "ChEBI") "linolenic acids") +AnnotationAssertion( "CHEBI:25048") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "linolenic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lipopeptide antibiotic) AnnotationAssertion( "chebi_ontology") @@ -57053,6 +60536,16 @@ AnnotationAssertion( "methylbenzoic acid") SubClassOf( ) +# Class: (methylenetetrahydrofolic acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "methylenetetrahydrofolate") +AnnotationAssertion(Annotation( "ChEBI") "methylenetetrahydrofolates") +AnnotationAssertion( "CHEBI:25297") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "methylenetetrahydrofolic acid") +SubClassOf( ) + # Class: (methylmercury compound) AnnotationAssertion( "An alkylmercury compound in which the alkyl group specified is methyl.") @@ -58229,6 +61722,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (octadecatrienoic acid) + +AnnotationAssertion( "Any trienoic fatty acid having eighteen carbons.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H30O2") +AnnotationAssertion( "278.430") +AnnotationAssertion( "278.22458") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecatrienoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "18:3") +AnnotationAssertion(Annotation( "ChEBI") "C18:3") +AnnotationAssertion(Annotation( "ChEBI") "Octadecatriensaeure") +AnnotationAssertion( "CHEBI:25633") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "octadecatrienoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (octadecenoic acid) AnnotationAssertion( "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain.") @@ -60766,6 +64279,16 @@ AnnotationAssertion(rdfs:label "pyr SubClassOf( ) SubClassOf( ) +# Class: (pyrimidine ribonucleoside triphosphate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside triphosphates") +AnnotationAssertion( "CHEBI:26444") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside triphosphate") +SubClassOf( ) +SubClassOf( ) + # Class: (pyrimidine ribonucleotide) AnnotationAssertion( "chebi_ontology") @@ -61201,6 +64724,23 @@ AnnotationAssertion(rdfs:label "sel SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (aldehydic acid) + +AnnotationAssertion( "A monocarboxylic acid derived from any dicarboxylic acid that has a retained name by the formal reduction of one of the carboxy groups to a formyl group. The resulting structure, also known as a semialdehyde, may be named by replacing the ending '...ic acid' of the retained name of the dicarboxylic acid by the ending '...aldehydic acid'. Aldehydic acids therefore contain one carboxy group and one aldehyde group.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Semialdehyd") +AnnotationAssertion(Annotation( "ChEBI") "aldehydic acids") +AnnotationAssertion(Annotation( "ChEBI") "semi-aldehyde") +AnnotationAssertion(Annotation( "ChEBI") "semi-aldehydes") +AnnotationAssertion(Annotation( "ChEBI") "semialdehyde") +AnnotationAssertion(Annotation( "ChEBI") "semialdehydes") +AnnotationAssertion( "CHEBI:26643") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aldehydic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (semiochemical) AnnotationAssertion( "A molecular messenger released by an organism that affects the behaviour within or between species.") @@ -63232,6 +66772,20 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (uronic acid) + +AnnotationAssertion( "A carbohydrate acid formally derived by oxidation to a carboxy group of the terminal -CH2OH group of any aldose or ketose.") +AnnotationAssertion(Annotation( "ChEBI") "uronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "uronic acids") +AnnotationAssertion( "CHEBI:27252") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "uronic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (valine) AnnotationAssertion( "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group.") @@ -63868,6 +67422,66 @@ AnnotationAssertion( "p-xylene") SubClassOf( ) +# Class: (alpha-linolenic acid) + +AnnotationAssertion( "A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H30O2") +AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-") +AnnotationAssertion( "DTOSIQBPPRVQHS-PDBXOOCHSA-N") +AnnotationAssertion( "278.42960") +AnnotationAssertion( "278.22458") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O") +AnnotationAssertion( "CHEBI:10298") +AnnotationAssertion( "CHEBI:22462") +AnnotationAssertion( "CHEBI:43891") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727693") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-40-1") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:463-40-1") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:463-40-1") +AnnotationAssertion( "DrugBank:DB00132") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4618") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:57558") +AnnotationAssertion( "HMDB:HMDB0001388") +AnnotationAssertion( "KEGG:C06427") +AnnotationAssertion( "KNApSAcK:C00007247") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030152") +AnnotationAssertion( "MetaCyc:LINOLENIC_ACID") +AnnotationAssertion( "PDBeChem:LNL") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10232625") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19269799") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24320056") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24639012") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24855655") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727693") +AnnotationAssertion( "Wikipedia:Alpha-Linolenic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid") +AnnotationAssertion(Annotation( "PDBeChem") "ALPHA-LINOLENIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Linolenic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-linolenic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "CBN") "(9,12,15)-linolenic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9Z,12Z,15Z)-Octadecatrienoic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z,Z,Z)-9,12,15-octadecatrienoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9,12,15-Octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "9-cis,12-cis,15-cis-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "ALA") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "all-cis-9,12,15-octadecatrienoic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis,cis,cis-9,12,15-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "cis-Delta(9,12,15)-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "linolenic acid") +AnnotationAssertion( "CHEBI:27432") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-linolenic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (styrene) AnnotationAssertion( "A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species.") @@ -66563,6 +70177,35 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lead(0)) + +AnnotationAssertion( "0") +AnnotationAssertion( "Pb") +AnnotationAssertion( "InChI=1S/Pb") +AnnotationAssertion( "WABPQHHGFIMREM-UHFFFAOYSA-N") +AnnotationAssertion( "207.20000") +AnnotationAssertion( "207.97665") +AnnotationAssertion( "[Pb]") +AnnotationAssertion( "CHEBI:6397") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-92-1") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7439-92-1") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7439-92-1") +AnnotationAssertion( "KEGG:C06696") +AnnotationAssertion( "Wikipedia:Lead") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lead") +AnnotationAssertion(Annotation( "IUPAC") "lead(0)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lead") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pb") +AnnotationAssertion(Annotation( "ChEBI") "Pb(0)") +AnnotationAssertion(Annotation( "IUPAC") "Pbn") +AnnotationAssertion(Annotation( "ChemIDplus") "lead metal") +AnnotationAssertion( "CHEBI:27889") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lead(0)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tryptophan) AnnotationAssertion( "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3.") @@ -67286,6 +70929,61 @@ AnnotationAssertion(rdfs:label "ben SubClassOf( ) SubClassOf( ) +# Class: (elaidic acid) + +AnnotationAssertion( "A 9-octadecenoic acid and the trans-isomer of oleic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H34O2") +AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+") +AnnotationAssertion( "ZQPPMHVWECSIRJ-MDZDMXLPSA-N") +AnnotationAssertion( "282.46140") +AnnotationAssertion( "282.25588") +AnnotationAssertion( "CCCCCCCC\\C=C\\CCCCCCCC(O)=O") +AnnotationAssertion( "CHEBI:10546") +AnnotationAssertion( "CHEBI:23903") +AnnotationAssertion( "CHEBI:42209") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726543") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-79-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-79-8") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-79-8") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:171874") +AnnotationAssertion( "HMDB:HMDB0000573") +AnnotationAssertion( "KEGG:C01712") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030073") +AnnotationAssertion( "PDBeChem:ELA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10342226") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23601386") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24800387") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8018112") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:881948") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726543") +AnnotationAssertion( "Wikipedia:Elaidic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9E)-octadec-9-enoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Elaidic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9E)-Octadecenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(E)-Oleic acid") +AnnotationAssertion(Annotation( "PDBeChem") "9-OCTADECENOIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-Octadecenoic acid, (E)-") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-trans-Octadecenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acide elaidique") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D9-trans-Octadecenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "Elaidinsaeure") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Elaidinsaure") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-9-Octadecenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-D9-Octadecenoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "trans-Delta(9)-octadecenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-Elaidic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-Oleic acid") +AnnotationAssertion( "CHEBI:27997") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "elaidic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tungsten) AnnotationAssertion( "0") @@ -70787,6 +74485,62 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (gamma-linolenic acid) + +AnnotationAssertion( "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H30O2") +AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-") +AnnotationAssertion( "VZCCETWTMQHEPK-QNEBEIHSSA-N") +AnnotationAssertion( "278.42960") +AnnotationAssertion( "278.22458") +AnnotationAssertion( "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O") +AnnotationAssertion( "CHEBI:10573") +AnnotationAssertion( "CHEBI:24197") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1712253") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:506-26-3") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:506-26-3") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1276") +AnnotationAssertion( "HMDB:HMDB0003073") +AnnotationAssertion( "KEGG:C06426") +AnnotationAssertion( "KEGG:D07213") +AnnotationAssertion( "KNApSAcK:C00001226") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030141") +AnnotationAssertion( "MetaCyc:CPD-8117") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11385052") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24435467") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9732298") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1712253") +AnnotationAssertion( "Wikipedia:Gamma-Linolenic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Linolenic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "CBN") "(6,9,12)-linolenic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6Z,9Z,12Z)-Octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "(Z,Z,Z)-6,9,12-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "18:3 (n-6)") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6,9,12-Octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "6-cis,9-cis,12-cis-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "C18:3 (n-6)") +AnnotationAssertion(Annotation( "ChEBI") "C18:3, n-6,9,12 all-cis") +AnnotationAssertion(Annotation( "ChEBI") "GLA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gamolenic acid") +AnnotationAssertion(Annotation( "ChEBI") "Octadeca-6,9,12-triensaeure") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-6,9,12-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(6,9,12)-octadecatrienoic acid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-Linolensaeure") +AnnotationAssertion(Annotation( "ChEBI") "gamoleic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "gamolenic acid") +AnnotationAssertion( "CHEBI:28661") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "gamma-linolenic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (bacitracin) AnnotationAssertion( "A mixture of at least nine closely related homodetic cyclic peptides produced by Bacillus subtilis and B. licheniformis, which is particularly active against Gram-positive bacteria.") @@ -71856,6 +75610,43 @@ AnnotationAssertion(rdfs:label "N-a SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (pyridoxine 5'-phosphate) + +AnnotationAssertion( "0") +AnnotationAssertion( "C8H12NO6P") +AnnotationAssertion( "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)") +AnnotationAssertion( "WHOMFKWHIQZTHY-UHFFFAOYSA-N") +AnnotationAssertion( "249.15778") +AnnotationAssertion( "249.04022") +AnnotationAssertion( "Cc1ncc(COP(O)(O)=O)c(CO)c1O") +AnnotationAssertion( "CHEBI:26430") +AnnotationAssertion( "CHEBI:45202") +AnnotationAssertion( "CHEBI:8672") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:233737") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:447-05-2") +AnnotationAssertion( "DrugBank:DB02209") +AnnotationAssertion( "KEGG:C00627") +AnnotationAssertion( "KNApSAcK:C00007505") +AnnotationAssertion( "PDBeChem:PXP") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxine 5'-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "PYRIDOXINE-5'-PHOSPHATE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxine 5-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxine phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxol 5'-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "pyridoxine 5'-(dihydrogen phosphate)") +AnnotationAssertion(Annotation( "ChemIDplus") "pyridoxol 5-phosphate") +AnnotationAssertion(Annotation( "ChemIDplus") "pyridoxyl-5-phosphate") +AnnotationAssertion( "CHEBI:28803") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyridoxine 5'-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cis-1,2-dichloroethene) AnnotationAssertion( "0") @@ -75198,6 +78989,75 @@ AnnotationAssertion( "dextrorphan") SubClassOf( ) +# Class: (tRNA(Leu)) + +AnnotationAssertion( "C15H21N5O10PR(C5H8O6PR)n") +AnnotationAssertion( "CHEBI:10684") +AnnotationAssertion( "CHEBI:15180") +AnnotationAssertion( "KEGG:C01645") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tRNA(Leu)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "leucine tRNA") +AnnotationAssertion(Annotation( "ChEBI") "transfer RNA-Leu") +AnnotationAssertion( "CHEBI:29169") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tRNA(Leu)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (tRNA(Gly)) + +AnnotationAssertion( "C10H17O10PR2(C5H8O6PR)n") +AnnotationAssertion( "CHEBI:10681") +AnnotationAssertion( "CHEBI:15177") +AnnotationAssertion( "KEGG:C01642") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tRNA(Gly)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "glycine tRNA") +AnnotationAssertion(Annotation( "ChEBI") "transfer RNA-Gly") +AnnotationAssertion( "CHEBI:29176") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tRNA(Gly)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (tRNA(Trp)) + +AnnotationAssertion( "C15H21N5O10PR(C5H8O6PR)n") +AnnotationAssertion( "CHEBI:10691") +AnnotationAssertion( "CHEBI:15188") +AnnotationAssertion( "KEGG:C01652") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tRNA(Trp)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "transfer RNA-Trp") +AnnotationAssertion(Annotation( "ChEBI") "tryptophan tRNA") +AnnotationAssertion( "CHEBI:29181") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tRNA(Trp)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (tRNA(Lys)) + +AnnotationAssertion( "C10H17O10PR2(C5H8O6PR)n") +AnnotationAssertion( "CHEBI:10685") +AnnotationAssertion( "CHEBI:15181") +AnnotationAssertion( "KEGG:C01646") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tRNA(Lys)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "lysine tRNA") +AnnotationAssertion(Annotation( "ChEBI") "transfer RNA-Lys") +AnnotationAssertion( "CHEBI:29185") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tRNA(Lys)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hydrogenperoxide(1-)) AnnotationAssertion( "-1") @@ -81667,6 +85527,109 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (elaidate) + +AnnotationAssertion( "A long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H33O2") +AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+") +AnnotationAssertion( "ZQPPMHVWECSIRJ-MDZDMXLPSA-M") +AnnotationAssertion( "281.45342") +AnnotationAssertion( "281.24860") +AnnotationAssertion( "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1913149") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:344068") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1913149") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9E)-octadec-9-enoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(9E)-octadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "9-trans-octadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "Delta(9)-trans-octadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "trans-9-octadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "trans-Delta(9)-octadecenoate") +AnnotationAssertion( "CHEBI:30825") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "elaidate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (4-hydroxybutyric acid) + +AnnotationAssertion( "A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H8O3") +AnnotationAssertion( "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)") +AnnotationAssertion( "SJZRECIVHVDYJC-UHFFFAOYSA-N") +AnnotationAssertion( "104.10452") +AnnotationAssertion( "104.04734") +AnnotationAssertion( "OCCCC(O)=O") +AnnotationAssertion( "CHEBI:1860") +AnnotationAssertion( "CHEBI:20402") +AnnotationAssertion( "CHEBI:386065") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720582") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:591-81-1") +AnnotationAssertion(Annotation( "DrugBank") "CAS:591-81-1") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:591-81-1") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:591-81-1") +AnnotationAssertion( "DrugBank:DB01440") +AnnotationAssertion( "KEGG:C00989") +AnnotationAssertion( "KEGG:C01991") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050006") +AnnotationAssertion(Annotation( "ChEMBL") "PMID:15927467") +AnnotationAssertion(Annotation( "ChEMBL") "PMID:3361576") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720582") +AnnotationAssertion( "Wikipedia:Oxybate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutyric acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-carboxypropoxy acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyalkanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxycarboxylic acid") +AnnotationAssertion(Annotation( "LIPID_MAPS") "4-hydroxy-butyric acid") +AnnotationAssertion(Annotation( "DrugBank") "GHB") +AnnotationAssertion(Annotation( "DrugBank") "Gamma Hydroxybutyric Acid") +AnnotationAssertion(Annotation( "DrugBank") "Xyrem") +AnnotationAssertion(Annotation( "DrugBank") "gamma-Hydroxybutyric acid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxybutyric acid") +AnnotationAssertion(Annotation( "ChEBI") "oxy-n-butyric acid") +AnnotationAssertion( "CHEBI:30830") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxybutyric acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2-methylcitric acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C7H10O7") +AnnotationAssertion( "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)") +AnnotationAssertion( "YNOXCRMFGMSKIJ-UHFFFAOYSA-N") +AnnotationAssertion( "206.15010") +AnnotationAssertion( "206.04265") +AnnotationAssertion( "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:1203") +AnnotationAssertion( "CHEBI:19696") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1794854") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6061-96-7") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybutane-1,2,3-tricarboxylic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-C-carboxy-2,4-dideoxy-2-methylpentaric acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-1,2,3-butanetricarboxylic acid") +AnnotationAssertion( "CHEBI:30835") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-methylcitric acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (orotate) AnnotationAssertion( "-1") @@ -81817,6 +85780,47 @@ AnnotationAssertion( "alcohol") SubClassOf( ) +# Class: (isocitric acid) + +AnnotationAssertion( "A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H8O7") +AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)") +AnnotationAssertion( "ODBLHEXUDAPZAU-UHFFFAOYSA-N") +AnnotationAssertion( "192.12352") +AnnotationAssertion( "192.02700") +AnnotationAssertion( "OC(C(CC(O)=O)C(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:24886") +AnnotationAssertion( "CHEBI:5998") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727945") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:320-77-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:320-77-4") +AnnotationAssertion( "DrugBank:DB01727") +AnnotationAssertion( "ECMDB:ECMDB04088") +AnnotationAssertion( "HMDB:HMDB0000193") +AnnotationAssertion( "KEGG:C00311") +AnnotationAssertion( "KNApSAcK:C00001188") +AnnotationAssertion( "MetaCyc:Isocitrate") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23989918") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24702026") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727945") +AnnotationAssertion( "Wikipedia:Isocitric_acid") +AnnotationAssertion( "YMDB:YMDB00026") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxypropane-1,2,3-tricarboxylic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxy-2,3-dideoxypentaric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isocitric acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hydroxypropane-1,2,3-tricarboxylic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hydroxytricarballylic acid") +AnnotationAssertion( "CHEBI:30887") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "isocitric acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (naphthalene-2,7-disulfonic acid) AnnotationAssertion( "A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring.") @@ -82276,6 +86280,37 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-pyridoxate) + +AnnotationAssertion( "A pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C8H8NO4") +AnnotationAssertion( "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1") +AnnotationAssertion( "HXACOUQIXZGNBF-UHFFFAOYSA-M") +AnnotationAssertion( "182.15346") +AnnotationAssertion( "182.04588") +AnnotationAssertion( "Cc1ncc(CO)c(C([O-])=O)c1O") +AnnotationAssertion( "CHEBI:12043") +AnnotationAssertion( "CHEBI:20473") +AnnotationAssertion( "MetaCyc:CPD-1112") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31442449") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31989305") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate") +AnnotationAssertion(Annotation( "UniProt") "4-pyridoxate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate") +AnnotationAssertion(Annotation( "ChEBI") "4-pyridoxinate") +AnnotationAssertion(Annotation( "ChEBI") "4-pyridoxylate") +AnnotationAssertion( "CHEBI:30959") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-pyridoxate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (oxetane) AnnotationAssertion( "A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom.") @@ -84230,6 +88265,128 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-linolenate) + +AnnotationAssertion( "A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H29O2") +AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-") +AnnotationAssertion( "DTOSIQBPPRVQHS-PDBXOOCHSA-M") +AnnotationAssertion( "277.42166") +AnnotationAssertion( "277.21730") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:377245") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "CBN") "(9,12,15)-linolenate") +AnnotationAssertion(Annotation( "UniProt") "(9Z,12Z,15Z)-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "all-cis--9,12,15-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "cis,cis,cis-9,12,15-octadecatrienoate") +AnnotationAssertion(Annotation( "ChemIDplus") "linolenate") +AnnotationAssertion( "CHEBI:32387") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-linolenate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (all-cis-octadeca-6,9,12,15-tetraenoic acid) + +AnnotationAssertion( "An octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils.") +AnnotationAssertion( "0") +AnnotationAssertion( "C18H28O2") +AnnotationAssertion( "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-") +AnnotationAssertion( "JIWBIWFOSCKQMA-LTKCOYKYSA-N") +AnnotationAssertion( "276.41370") +AnnotationAssertion( "276.20893") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1712973") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20290-75-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:20290-75-9") +AnnotationAssertion( "HMDB:HMDB0006547") +AnnotationAssertion( "KEGG:C16300") +AnnotationAssertion( "KNApSAcK:C00000405") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030357") +AnnotationAssertion( "MetaCyc:CPD-12653") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23932357") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24553695") +AnnotationAssertion( "Patent:CA2827585") +AnnotationAssertion( "Patent:KR20130045846") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1712973") +AnnotationAssertion( "Wikipedia:Stearidonic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6,9,12,15-Octadecatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "SDA") +AnnotationAssertion(Annotation( "ChEBI") "stearidonic acid") +AnnotationAssertion( "CHEBI:32389") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-cis-octadeca-6,9,12,15-tetraenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (gamma-linolenate) + +AnnotationAssertion( "A linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H29O2") +AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-") +AnnotationAssertion( "VZCCETWTMQHEPK-QNEBEIHSSA-M") +AnnotationAssertion( "277.42170") +AnnotationAssertion( "277.21730") +AnnotationAssertion( "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O") +AnnotationAssertion( "MetaCyc:CPD-8117") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15513825") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16567086") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17513402") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "CBN") "(6,9,12)-linolenate") +AnnotationAssertion(Annotation( "UniProt") "(6Z,9Z,12Z)-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "6-cis,9-cis,12-cis-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-6,9,12-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(6,9,12)-octadecatrienoate") +AnnotationAssertion(Annotation( "ChEBI") "gamolenate") +AnnotationAssertion( "CHEBI:32391") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "gamma-linolenate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((15Z)-tetracosenoate) + +AnnotationAssertion( "A tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C24H45O2") +AnnotationAssertion( "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-") +AnnotationAssertion( "GWHCXVQVJPWHRF-KTKRTIGZSA-M") +AnnotationAssertion( "365.61290") +AnnotationAssertion( "365.34250") +AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6276747") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(15Z)-tetracos-15-enoate") +AnnotationAssertion(Annotation( "ChEBI") "(15Z)-tetracosenoate") +AnnotationAssertion(Annotation( "UniProt") "(15Z)-tetracosenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-15-tetracosenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-tetracos-15-enoate") +AnnotationAssertion(Annotation( "CBN") "cis-15-tetracosenoate") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(15)-tetracosenoate") +AnnotationAssertion(Annotation( "CBN") "nervonate") +AnnotationAssertion( "CHEBI:32392") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(15Z)-tetracosenoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (arachidonate) AnnotationAssertion( "A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid.") @@ -84758,6 +88915,40 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glutamic acid residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO3") +AnnotationAssertion( "129.11402") +AnnotationAssertion( "129.04259") +AnnotationAssertion( "C(*)(=O)C(N*)CCC(=O)O") +AnnotationAssertion(Annotation( "JCBN") "glutamic acid residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "glutamic residue") +AnnotationAssertion(Annotation( "ChEBI") "glutamyl") +AnnotationAssertion( "CHEBI:32483") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glutamic acid residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (glutamate residue) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H6NO3") +AnnotationAssertion( "128.10608") +AnnotationAssertion( "128.03477") +AnnotationAssertion( "C(*)(=O)C(N*)CCC(=O)[O-]") +AnnotationAssertion(Annotation( "JCBN") "glutamate residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:32484") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glutamate residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-phenylalaninate) AnnotationAssertion( "An optically active form of phenylalaninate having L-configuration.") @@ -85637,6 +89828,35 @@ AnnotationAssertion(rdfs:label "lys SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-hydroxynon-2-enal) + +AnnotationAssertion( "An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H16O2") +AnnotationAssertion( "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3") +AnnotationAssertion( "JVJFIQYAHPMBBX-UHFFFAOYSA-N") +AnnotationAssertion( "156.22210") +AnnotationAssertion( "156.11503") +AnnotationAssertion( "[H]C(=CC=O)C(O)CCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29343-52-0") +AnnotationAssertion( "LINCS:LSM-4344") +AnnotationAssertion( "Wikipedia:4-Hydroxynonenal") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxynon-2-enal") +AnnotationAssertion(Annotation( "UniProt") "4-hydroxynon-2-enal") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-HNE") +AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-2,3-nonenal") +AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-2-nonenal") +AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxynonenal") +AnnotationAssertion(Annotation( "ChEBI") "HNE") +AnnotationAssertion( "CHEBI:32585") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxynon-2-enal") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (potassium chloride) AnnotationAssertion( "A metal chloride salt with a K(+) counterion.") @@ -91294,6 +95514,20 @@ AnnotationAssertion(rdfs:label "sul SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (uronate) + +AnnotationAssertion( "CHEBI:27250") +AnnotationAssertion( "CHEBI:27251") +AnnotationAssertion(Annotation( "ChEBI") "uronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "uronates") +AnnotationAssertion( "CHEBI:33549") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "uronate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (organosulfonic acid) AnnotationAssertion( "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon.") @@ -93606,6 +97840,15 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glucuronic acids) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:33886") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucuronic acids") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cobalt molecular entity) AnnotationAssertion(Annotation( "ChEBI") "cobalt molecular entity") @@ -93705,6 +97948,15 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glucuronates) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:33903") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucuronates") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (molluscicide) AnnotationAssertion( "A substance used to destroy pests of the phylum Mollusca.") @@ -99437,6 +103689,16 @@ AnnotationAssertion( "ribose bisphosphate") SubClassOf( ) +# Class: (ribose monophosphate) + +AnnotationAssertion(Annotation( "ChEBI") "ribose monophosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "ribose monophosphates") +AnnotationAssertion( "CHEBI:35159") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ribose monophosphate") +SubClassOf( ) + # Class: (cyclic carotene) AnnotationAssertion(Annotation( "ChEBI") "cyclic carotene") @@ -99995,6 +104257,30 @@ AnnotationAssertion( "amino acid zwitterion") SubClassOf( ) +# Class: (ADP-sugar) + +AnnotationAssertion( "CHEBI:13228") +AnnotationAssertion( "CHEBI:20845") +AnnotationAssertion( "CHEBI:20851") +AnnotationAssertion( "KEGG:C01469") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "ADP-sugars") +AnnotationAssertion( "CHEBI:35239") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ADP-sugar") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (nucleotide-alditol) + +AnnotationAssertion(Annotation( "ChEBI") "nucleotide-alditol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "nucleotide-alditols") +AnnotationAssertion( "CHEBI:35240") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nucleotide-alditol") +SubClassOf( ) + # Class: (nucleotide-carbohydrate) AnnotationAssertion(Annotation( "ChEBI") "nucleotide-carbohydrate") @@ -101239,6 +105525,15 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-amino-acid residue anion) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residue anions") +AnnotationAssertion( "CHEBI:35416") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-amino-acid residue anion") +SubClassOf( ) + # Class: (N-acetylneuraminate) AnnotationAssertion( "A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group.") @@ -105125,6 +109420,19 @@ AnnotationAssertion(rdfs:label "3-h SubClassOf( ) SubClassOf( ) +# Class: (4-hydroxy monocarboxylic acid) + +AnnotationAssertion( "A hydroxy monocarboxylic acid which has a hydroxy group located gamma to the carboxy group.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy monocarboxylic acids") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy monocarboxylic acid") +AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy monocarboxylic acids") +AnnotationAssertion( "CHEBI:35970") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxy monocarboxylic acid") +SubClassOf( ) +SubClassOf( ) + # Class: (dihydroxy monocarboxylic acid) AnnotationAssertion( "Any hydroxy monocarboxylic acid carrying at least two hydroxy groups.") @@ -105152,6 +109460,15 @@ AnnotationAssertion(rdfs:label "3-o SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-oxo monocarboxylic acid anion) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-oxo monocarboxylic acid anions") +AnnotationAssertion( "CHEBI:35974") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-oxo monocarboxylic acid anion") +SubClassOf( ) + # Class: (5-oxo monocarboxylic acid anion) AnnotationAssertion( "chebi_ontology") @@ -105479,6 +109796,26 @@ AnnotationAssertion(rdfs:label "but SubClassOf( ) SubClassOf( ) +# Class: (tetracosenoic acid) + +AnnotationAssertion( "Any C24 monounsaturated fatty acid containing one double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H46O2") +AnnotationAssertion( "366.622") +AnnotationAssertion( "366.34978") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetracosenoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "24:1") +AnnotationAssertion(Annotation( "ChEBI") "C24:1") +AnnotationAssertion(Annotation( "ChEBI") "tetracosenoic acids") +AnnotationAssertion( "CHEBI:36032") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tetracosenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (icosatetraenoic acid) AnnotationAssertion( "A 20-carbon, polyunsaturated fatty acid having four double bonds at unspecified positions.") @@ -105996,6 +110333,21 @@ AnnotationAssertion(rdfs:label "cyc SubClassOf( ) SubClassOf( ) +# Class: (hepoxilin) + +AnnotationAssertion( "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17997296") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6396652") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7769965") +AnnotationAssertion( "Wikipedia:Hepoxilin") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hepoxilins") +AnnotationAssertion( "CHEBI:36200") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hepoxilin") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyclobutanedicarboxylate) AnnotationAssertion( "chebi_ontology") @@ -107026,6 +111378,62 @@ SubClassOf( ) SubClassOf( ) +# Class: (octadecatrienoate) + +AnnotationAssertion( "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H29O2") +AnnotationAssertion( "277.4234") +AnnotationAssertion( "277.21676") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecatrienoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Octadecatrienoat") +AnnotationAssertion(Annotation( "ChEBI") "octadecatrienoates") +AnnotationAssertion( "CHEBI:36434") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "octadecatrienoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (isocitrate(2-)) + +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H6O7") +AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2") +AnnotationAssertion( "ODBLHEXUDAPZAU-UHFFFAOYSA-L") +AnnotationAssertion( "190.10764") +AnnotationAssertion( "190.01245") +AnnotationAssertion( "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hydrogen isocitrate") +AnnotationAssertion( "CHEBI:36453") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "isocitrate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (isocitrate(1-)) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H7O7") +AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1") +AnnotationAssertion( "ODBLHEXUDAPZAU-UHFFFAOYSA-M") +AnnotationAssertion( "191.11558") +AnnotationAssertion( "191.01973") +AnnotationAssertion( "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "dihydrogen isocitrate") +AnnotationAssertion( "CHEBI:36454") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "isocitrate(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-mevalonate) AnnotationAssertion( "The (R)-enantiomer of mevalonate.") @@ -107249,6 +111657,15 @@ AnnotationAssertion( "glycosylsphingoid") SubClassOf( ) +# Class: (sialotetraosylceramide) + +AnnotationAssertion( "A ganglioside in which the oligosaccharide portion is composed of an tetrasaccharide, to which one or more sialic acid residues are attached.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:36543") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sialotetraosylceramide") +SubClassOf( ) + # Class: (sialodiosylceramide) AnnotationAssertion( "A ganglioside in which the number of residues in the oligosaccharide chain is two.") @@ -109590,6 +114007,17 @@ SubClassOf( ) SubClassOf( ) +# Class: (pyrimidine ribonucleoside 5'-triphosphate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside 5'-triphosphates") +AnnotationAssertion( "CHEBI:37044") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside 5'-triphosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (purine ribonucleoside 5'-triphosphate) AnnotationAssertion( "chebi_ontology") @@ -109719,6 +114147,44 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-hydroxyisovaleric acid) + +AnnotationAssertion( "A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H10O3") +AnnotationAssertion( "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)") +AnnotationAssertion( "AXFYFNCPONWUHW-UHFFFAOYSA-N") +AnnotationAssertion( "118.13110") +AnnotationAssertion( "118.06299") +AnnotationAssertion( "CC(C)(O)CC(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1743952") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:625-08-1") +AnnotationAssertion( "HMDB:HMDB0000754") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050396") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12399279") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9523856") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1743952") +AnnotationAssertion( "Wikipedia:Beta-Hydroxy_beta-methylbutyric_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-3-methylbutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-OH-isovaleric acid") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-3-methylbutyric acid") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-isovaleric acid") +AnnotationAssertion(Annotation( "ChEBI") "3-methyl-3-hydroxybutyric acid") +AnnotationAssertion(Annotation( "ChEBI") "HMB") +AnnotationAssertion(Annotation( "ChemIDplus") "Hmb-d6") +AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hydroxyisovaleric acid") +AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy-beta-methylbutyric acid") +AnnotationAssertion( "CHEBI:37084") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-hydroxyisovaleric acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ortho-fused tricyclic hydrocarbon) AnnotationAssertion( "chebi_ontology") @@ -110763,6 +115229,17 @@ AnnotationAssertion(rdfs:label "nit SubClassOf( ) SubClassOf( ) +# Class: (azoxy compound) + +AnnotationAssertion( "An N-oxide of an azo compound of structure RN=N(+)(O(-))R.") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azoxy compounds") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "compose azoxyque") +AnnotationAssertion( "CHEBI:37390") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "azoxy compound") +SubClassOf( ) + # Class: (mucopolysaccharide) AnnotationAssertion( "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid.") @@ -111590,6 +116067,54 @@ AnnotationAssertion( "trialkyl phosphate") SubClassOf( ) +# Class: (CTP(4-)) + +AnnotationAssertion( "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C9H12N3O14P3") +AnnotationAssertion( "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PCDQPRRSZKQHHS-XVFCMESISA-J") +AnnotationAssertion( "479.12468") +AnnotationAssertion( "478.95541") +AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4732530") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1265115") +AnnotationAssertion(Annotation( "ChEBI") "CTP(4-)") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-triphosphate(4-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "CTP") +AnnotationAssertion(Annotation( "ChEBI") "ctp") +AnnotationAssertion( "CHEBI:37563") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CTP(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (GTP(4-)) + +AnnotationAssertion( "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C10H12N5O14P3") +AnnotationAssertion( "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "XKMLYUALXHKNFT-UUOKFMHZSA-J") +AnnotationAssertion( "519.14886") +AnnotationAssertion( "518.96156") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5211792") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1264613") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanosine 5'-triphosphate(4-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "GTP") +AnnotationAssertion(Annotation( "ChEBI") "gtp") +AnnotationAssertion( "CHEBI:37565") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GTP(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dTTP(4-)) AnnotationAssertion( "A 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the four triphosphate OH groups of dTTP; major species at pH 7.3.") @@ -111814,6 +116339,27 @@ AnnotationAssertion( "octadecene") SubClassOf( ) +# Class: (trans-octadec-9-ene) + +AnnotationAssertion( "0") +AnnotationAssertion( "C18H36") +AnnotationAssertion( "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+") +AnnotationAssertion( "HSNQNPCNYIJJHT-ISLYRVAYSA-N") +AnnotationAssertion( "252.47844") +AnnotationAssertion( "252.28170") +AnnotationAssertion( "CCCCCCCC\\C=C\\CCCCCCCC") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721558") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7206-25-9") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9E)-octadec-9-ene") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(9E)-9-octadecene") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-9-octadecene") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trans-9-octadecene") +AnnotationAssertion( "CHEBI:37607") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "trans-octadec-9-ene") +SubClassOf( ) + # Class: (cyclohexadiene) AnnotationAssertion( "0") @@ -112608,6 +117154,23 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (octadecatetraenoic acid) + +AnnotationAssertion( "A polyunsaturated fatty acid whose structure contains double bonds at any four positions of an 18-carbon straight chain.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20479962") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "18:4") +AnnotationAssertion(Annotation( "ChEBI") "C18:4") +AnnotationAssertion(Annotation( "ChEBI") "octadecatetraenoic acids") +AnnotationAssertion( "CHEBI:37810") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "octadecatetraenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dialkylglycerol) AnnotationAssertion( "chebi_ontology") @@ -112942,6 +117505,29 @@ AnnotationAssertion( "hydroxycoumarin") SubClassOf( ) +# Class: (fluoran) + +AnnotationAssertion( "0") +AnnotationAssertion( "C20H12O3") +AnnotationAssertion( "InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H") +AnnotationAssertion( "FWQHNLCNFPYBCA-UHFFFAOYSA-N") +AnnotationAssertion( "300.30748") +AnnotationAssertion( "300.07864") +AnnotationAssertion( "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:33951") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:596-24-7") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one") +AnnotationAssertion(Annotation( "ChemIDplus") "fluoran") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one") +AnnotationAssertion(Annotation( "ChemIDplus") "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one") +AnnotationAssertion( "CHEBI:37915") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fluoran") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (pyridazines) AnnotationAssertion( "chebi_ontology") @@ -115930,6 +120516,16 @@ AnnotationAssertion(rdfs:label "2,3 SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (ferroheme) + +AnnotationAssertion( "Any iron(II)--porphyrin coordination complex.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "ferrohaem") +AnnotationAssertion( "CHEBI:38573") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ferroheme") +SubClassOf( ) + # Class: (peptide pheromone) AnnotationAssertion( "chebi_ontology") @@ -120421,6 +125017,42 @@ AnnotationAssertion( "emamectin B1b") SubClassOf( ) +# Class: (nonadecanoic acid) + +AnnotationAssertion( "A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H38O2") +AnnotationAssertion( "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)") +AnnotationAssertion( "ISYWECDDZWTKFF-UHFFFAOYSA-N") +AnnotationAssertion( "298.50380") +AnnotationAssertion( "298.28718") +AnnotationAssertion( "CCCCCCCCCCCCCCCCCCC(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1786261") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:646-30-0") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:646-30-0") +AnnotationAssertion( "HMDB:HMDB0000772") +AnnotationAssertion( "KEGG:C16535") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010019") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18827358") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19086541") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1786261") +AnnotationAssertion( "Wikipedia:Nonadecylic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nonadecanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "19:00") +AnnotationAssertion(Annotation( "ChEBI") "C19:0") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nonadecylic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "n-Nonadecanoic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-nonadecanoic acid") +AnnotationAssertion(Annotation( "ChEBI") "nonadecylic acid") +AnnotationAssertion( "CHEBI:39246") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nonadecanoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (diphenyl ether) AnnotationAssertion( "An aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla.") @@ -123966,6 +128598,27 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glucuronic acid) + +AnnotationAssertion( "The D-enantiomer of glucuronic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O7") +AnnotationAssertion( "194.13940") +AnnotationAssertion( "194.04265") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6556-12-3") +AnnotationAssertion( "KEGG:C00191") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-Glucuronsaeure") +AnnotationAssertion(Annotation( "ChEBI") "D-Glukuronsaeure") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucuronic acid") +AnnotationAssertion( "CHEBI:4178") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (decane) AnnotationAssertion( "A straight-chain alkane with 10 carbon atoms.") @@ -125158,6 +129811,41 @@ AnnotationAssertion(rdfs:label "pr SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-D-glucuronic acid) + +AnnotationAssertion( "A D-glucopyranuronic acid in which the anomeric centre has alpha-configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O7") +AnnotationAssertion( "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1") +AnnotationAssertion( "AEMOLEFTQBMNLQ-WAXACMCWSA-N") +AnnotationAssertion( "194.13940") +AnnotationAssertion( "194.04265") +AnnotationAssertion( "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O") +AnnotationAssertion( "CHEBI:35182") +AnnotationAssertion( "CHEBI:42714") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1285548") +AnnotationAssertion( "DrugBank:DB03156") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:397419") +AnnotationAssertion( "HMDB:HMDB0000127") +AnnotationAssertion( "PDBeChem:GCU") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443021") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25568069") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31537530") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1285548") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "D-GLUCURONIC ACID") +AnnotationAssertion(Annotation( "ChEBI") "GlcAa") +AnnotationAssertion(Annotation( "ChEBI") "GlcAalpha") +AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucopyranuronic acid") +AnnotationAssertion( "CHEBI:42717") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-amphetamine) AnnotationAssertion( "A 1-phenylpropan-2-amine that has R configuration.") @@ -126176,6 +130864,48 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((15Z)-tetracosenoic acid) + +AnnotationAssertion( "A tetracosenoic acid having a cis-double bond at position 15.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H46O2") +AnnotationAssertion( "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-") +AnnotationAssertion( "GWHCXVQVJPWHRF-KTKRTIGZSA-N") +AnnotationAssertion( "366.630") +AnnotationAssertion( "365.36577") +AnnotationAssertion( "366.34978") +AnnotationAssertion( "OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O") +AnnotationAssertion( "CHEBI:44244") +AnnotationAssertion( "CHEBI:7526") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1728551") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:506-37-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:506-37-6") +AnnotationAssertion( "KEGG:C08323") +AnnotationAssertion( "KNApSAcK:C00001230") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030092") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12742544") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16394593") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21147856") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8072429") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9075193") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1728551") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(15Z)-Tetracosenoic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(15Z)-tetracos-15-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Z)-15-Tetracosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-tetracos-15-enoic acid") +AnnotationAssertion(Annotation( "ChEBI") "15cis-tetracosenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nervonic acid") +AnnotationAssertion(Annotation( "ChEBI") "Nervonsaeure") +AnnotationAssertion(Annotation( "CBN") "cis-15-tetracosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(15)-tetracosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "selacholeic acid") +AnnotationAssertion( "CHEBI:44247") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(15Z)-tetracosenoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (deoxyribonucleotide) AnnotationAssertion( "A nucleotide in which the ribose moiety has one or more of its hydroxy groups substituted by hydrogen.") @@ -127961,6 +132691,42 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-acetyl-beta-neuraminic acid) + +AnnotationAssertion( "N-Acetylneuraminic acid with beta configuration at the anomeric centre.") +AnnotationAssertion( "0") +AnnotationAssertion( "C11H19NO9") +AnnotationAssertion( "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1") +AnnotationAssertion( "SQVRNKJHWKZAKO-PFQGKNLYSA-N") +AnnotationAssertion( "309.26990") +AnnotationAssertion( "309.10598") +AnnotationAssertion( "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8134650") +AnnotationAssertion( "GlyGen:G76571JT") +AnnotationAssertion( "GlyTouCan:G76571JT") +AnnotationAssertion( "PDBeChem:SLB") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10768179") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443021") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25568069") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27373998") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31537530") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36988069") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6301475") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8134650") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-2-nonulopyranosonic acid") +AnnotationAssertion(Annotation( "PDBeChem") "5-N-ACETYL-BETA-D-NEURAMINIC ACID") +AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[Aad21122h-2b_2-6_5*NCC/3=O]/1/") +AnnotationAssertion(Annotation( "ChEBI") "beta-Neu5Ac") +AnnotationAssertion( "CHEBI:45744") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-acetyl-beta-neuraminic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (paclitaxel) AnnotationAssertion( "A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark.") @@ -128893,6 +133659,34 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UTP(4-)) + +AnnotationAssertion( "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C9H11N2O15P3") +AnnotationAssertion( "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PGAVKCOVUIYSFO-XVFCMESISA-J") +AnnotationAssertion( "480.10940") +AnnotationAssertion( "479.93942") +AnnotationAssertion( "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion( "CHEBI:37567") +AnnotationAssertion( "CHEBI:46397") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5204708") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:336589") +AnnotationAssertion( "PDBeChem:UTP") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-triphosphate(4-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "URIDINE 5'-TRIPHOSPHATE") +AnnotationAssertion(Annotation( "UniProt") "UTP") +AnnotationAssertion(Annotation( "ChEBI") "utp") +AnnotationAssertion( "CHEBI:46398") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UTP(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (diphenylamine) AnnotationAssertion( "An aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union.") @@ -131929,6 +136723,14 @@ AnnotationAssertion(rdfs:label "ace SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Elastin) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:4767") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Elastin") +SubClassOf( ) + # Class: (2,4,6-tribromophenol) AnnotationAssertion( "A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants.") @@ -132980,6 +137782,49 @@ AnnotationAssertion(rdfs:label "tri SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glucopyranuronic acid) + +AnnotationAssertion( "A D-glucuronic acid in cyclic pyranose form.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O7") +AnnotationAssertion( "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1") +AnnotationAssertion( "AEMOLEFTQBMNLQ-AQKNRBDQSA-N") +AnnotationAssertion( "194.13940") +AnnotationAssertion( "194.04265") +AnnotationAssertion( "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1427741") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:528-16-5") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6556-12-3") +AnnotationAssertion( "DrugBank:DB03156") +AnnotationAssertion( "ECMDB:ECMDB04073") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:397418") +AnnotationAssertion( "HMDB:HMDB0000127") +AnnotationAssertion( "KEGG:C00191") +AnnotationAssertion( "KNApSAcK:C00001123") +AnnotationAssertion( "MetaCyc:D-Glucopyranuronate") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1276") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16658890") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17440709") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19093370") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6814425") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6838587") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7504304") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7540499") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8049386") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8111290") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1427741") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucopyranuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucuronate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucuronic acid") +AnnotationAssertion( "CHEBI:47952") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucopyranuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thiocarboxamide) AnnotationAssertion( "Any primary amide having its amide oxygen replaced by sulfur.") @@ -135744,6 +140589,23 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (neuraminic acid) + +AnnotationAssertion( "A 9-carbon sugar that is 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid in either its open-chain or cyclic hemiketal forms. Although it does not occur naturally, many of its derivatives are found widely distributed in animal tissues and in bacteria, particularly in glycoproteins and gangliosides. N- or O-substituted derivatives of neuraminic acid are known as sialic acids.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H17NO8") +AnnotationAssertion( "267.234") +AnnotationAssertion( "267.09542") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114-04-5") +AnnotationAssertion( "Wikipedia:Neuraminic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "Neu") +AnnotationAssertion( "CHEBI:49018") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "neuraminic acid") +SubClassOf( ) + # Class: (hormone antagonist) AnnotationAssertion( "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.") @@ -135755,6 +140617,23 @@ AnnotationAssertion(rdfs:label "hor SubClassOf( ) SubClassOf( ) +# Class: (beta-neuraminic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H17NO8") +AnnotationAssertion( "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1") +AnnotationAssertion( "CERZMXAJYMMUDR-YOQZMRDMSA-N") +AnnotationAssertion( "267.23322") +AnnotationAssertion( "267.09542") +AnnotationAssertion( "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2508435") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:49022") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-neuraminic acid") +SubClassOf( ) + # Class: (prostaglandin antagonist) AnnotationAssertion( "A compound that inhibits the action of prostaglandins.") @@ -139400,6 +144279,19 @@ AnnotationAssertion( "one-colour indicator") SubClassOf( ) +# Class: (hydroxyaldehyde) + +AnnotationAssertion( "CHEBI:24671") +AnnotationAssertion( "CHEBI:5798") +AnnotationAssertion( "KEGG:C06461") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxyaldehyde") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hydroxyaldehydes") +AnnotationAssertion( "CHEBI:50413") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hydroxyaldehyde") +SubClassOf( ) + # Class: (methylpyridine) AnnotationAssertion( "0") @@ -139990,6 +144882,17 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Fibronectin) + +AnnotationAssertion( "KEGG:C00516") +AnnotationAssertion( "KEGG:D00071") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fibronectin") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:5058") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Fibronectin") +SubClassOf( ) + # Class: (alkyl alcohol) AnnotationAssertion( "An aliphatic alcohol in which the aliphatic alkane chain is substituted by a hydroxy group at unspecified position.") @@ -141649,6 +146552,15 @@ AnnotationAssertion( "antiemetic") SubClassOf( ) +# Class: (fumarate salt) + +AnnotationAssertion( "An organic salt derived from fumaric acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:50921") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fumarate salt") +SubClassOf( ) + # Class: (EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.") @@ -143090,6 +148002,38 @@ AnnotationAssertion(rdfs:label "org SubClassOf( ) SubClassOf( ) +# Class: (pristanic acid) + +AnnotationAssertion( "A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H38O2") +AnnotationAssertion( "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)") +AnnotationAssertion( "PAHGJZDQXIOYTH-UHFFFAOYSA-N") +AnnotationAssertion( "298.50382") +AnnotationAssertion( "298.28718") +AnnotationAssertion( "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1189-37-3") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020250") +AnnotationAssertion( "MetaCyc:PRISTANATE") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11861706") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9819701") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1786841") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6,10,14-tetramethylpentadecanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2,6,10,14-Tetramethyl-pentadecansaeure") +AnnotationAssertion(Annotation( "ChEBI") "2,6,10,14-tetramethylpentadecylic acid") +AnnotationAssertion(Annotation( "ChEBI") "Pristaninsaeure") +AnnotationAssertion(Annotation( "ChEBI") "acide pristanique") +AnnotationAssertion(Annotation( "ChEBI") "acido pristanico") +AnnotationAssertion( "CHEBI:51340") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pristanic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tetraphene) AnnotationAssertion( "An angular ortho-fused polycyclic arene consisting of four fused benzene rings.") @@ -144078,6 +149022,32 @@ AnnotationAssertion(rdfs:label "car SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (calcein) + +AnnotationAssertion( "0") +AnnotationAssertion( "C30H26N2O13") +AnnotationAssertion( "InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)") +AnnotationAssertion( "DEGAKNSWVGKMLS-UHFFFAOYSA-N") +AnnotationAssertion( "622.53312") +AnnotationAssertion( "622.14349") +AnnotationAssertion( "OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1461-15-0") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4639") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein") +AnnotationAssertion(Annotation( "ChemIDplus") "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein") +AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oftasceina") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oftasceine") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oftasceinum") +AnnotationAssertion( "CHEBI:51903") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "calcein") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (indolocarbazole) AnnotationAssertion( "Compounds based upon an indolo[2,3-a]carbazole skeleton.") @@ -144407,6 +149377,63 @@ AnnotationAssertion( "organic heteroheptacyclic compound") SubClassOf( ) +# Class: (nile blue A) + +AnnotationAssertion( "An organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H20ClN3O") +AnnotationAssertion( "InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1") +AnnotationAssertion( "XJCPMUIIBDVFDM-UHFFFAOYSA-M") +AnnotationAssertion( "353.84500") +AnnotationAssertion( "353.12949") +AnnotationAssertion( "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3923952") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2381-85-3") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24535380") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25318019") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25531897") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25732579") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25822232") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3923952") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride") +AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 51180") +AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Blue 12") +AnnotationAssertion(Annotation( "ChemIDplus") "Cresol Fast Violet") +AnnotationAssertion(Annotation( "ChemIDplus") "Cresyl Fast Violet") +AnnotationAssertion(Annotation( "ChemIDplus") "NSC 146184") +AnnotationAssertion(Annotation( "ChemIDplus") "Nile Blue") +AnnotationAssertion(Annotation( "ChemIDplus") "Nile Blue AX") +AnnotationAssertion(Annotation( "ChemIDplus") "Nile Blue chloride") +AnnotationAssertion(Annotation( "ChEBI") "basic blue 12") +AnnotationAssertion( "CHEBI:52163") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nile blue A") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (nile blue(1+)) + +AnnotationAssertion( "An organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'") +AnnotationAssertion( "+1") +AnnotationAssertion( "C20H20N3O") +AnnotationAssertion( "InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1") +AnnotationAssertion( "XFQNYSNCQZCISU-UHFFFAOYSA-N") +AnnotationAssertion( "318.39230") +AnnotationAssertion( "318.16009") +AnnotationAssertion( "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3912711") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "nile blue cation") +AnnotationAssertion( "CHEBI:52168") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nile blue(1+)") +SubClassOf( ) + # Class: (biochemical role) AnnotationAssertion( "A biological role played by the molecular entity or part thereof within a biochemical context.") @@ -145102,6 +150129,24 @@ AnnotationAssertion( "alkylglycerol") SubClassOf( ) +# Class: (N-retinylidene-N-retinylphosphatidylethanolamine) + +AnnotationAssertion( "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)pyridinium bisretinoid") +AnnotationAssertion( "+1") +AnnotationAssertion( "C47H63NO8PR2") +AnnotationAssertion( "800.97880") +AnnotationAssertion( "800.42913") +AnnotationAssertion( "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "A2PE") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylpyridinium bisretinoid") +AnnotationAssertion( "CHEBI:52592") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-retinylidene-N-retinylphosphatidylethanolamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1-acyl-sn-glycero-3-phosphoserine) AnnotationAssertion( "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position.") @@ -145568,6 +150613,15 @@ AnnotationAssertion( "inorganic nanoparticle") SubClassOf( ) +# Class: ((9Z,12Z,15Z)-octadeca-9,12,15-trienoate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:528881") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sphingosylphosphocholine acid) AnnotationAssertion( "A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group.") @@ -146749,6 +151803,21 @@ AnnotationAssertion(rdfs:label "cef SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Gla protein) + +AnnotationAssertion( "0") +AnnotationAssertion( "C7H8N2O6R2") +AnnotationAssertion( "216.149") +AnnotationAssertion( "216.03824") +AnnotationAssertion( "OC(=O)C(C[C@H](NC([*])=O)C(=O)N[*])C(O)=O") +AnnotationAssertion( "KEGG:C06246") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gla protein") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:5366") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Gla protein") +SubClassOf( ) + # Class: (alexidine) AnnotationAssertion( "An amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge.") @@ -148521,6 +153590,32 @@ AnnotationAssertion(rdfs:label "ech SubClassOf( ) SubClassOf( ) +# Class: (3-sn-phosphatidyl-L-serine(1-)) + +AnnotationAssertion( "A singly-charged anionic phospholipid that is the conjugate base of 1,2-diacyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C8H11NO10PR2") +AnnotationAssertion( "312.148") +AnnotationAssertion( "312.01206") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O") +AnnotationAssertion( "CHEBI:64380") +AnnotationAssertion( "CHEBI:64764") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phospho-L-serine") +AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phospho-L-serine(1-)") +AnnotationAssertion(Annotation( "SUBMITTER") "1,2-diacyl-sn-glycero-3-phosphoserine") +AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phosphoserine(1-)") +AnnotationAssertion(Annotation( "ChEBI") "3-L-phosphatidyl-L-serine") +AnnotationAssertion(Annotation( "ChEBI") "3-sn-phosphatidyl-L-serine anion") +AnnotationAssertion(Annotation( "UniProt") "a 1,2-diacyl-sn-glycero-3-phospho-L-serine") +AnnotationAssertion( "CHEBI:57262") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-sn-phosphatidyl-L-serine(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (coenzyme A(4-)) AnnotationAssertion( "Tetraanion of coenzyme A.") @@ -148864,6 +153959,26 @@ AnnotationAssertion(rdfs:label "L-h SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UTP(3-)) + +AnnotationAssertion( "Trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C9H12N2O15P3") +AnnotationAssertion( "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PGAVKCOVUIYSFO-XVFCMESISA-K") +AnnotationAssertion( "481.11730") +AnnotationAssertion( "480.94670") +AnnotationAssertion( "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3807363") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "UTP (3-)") +AnnotationAssertion(Annotation( "ChEBI") "UTP trianion") +AnnotationAssertion( "CHEBI:57481") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UTP(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sedoheptulose 7-phosphate(2-)) AnnotationAssertion( "An organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate.") @@ -149148,6 +154263,31 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (GTP(3-)) + +AnnotationAssertion( "Trianion of GTP arising from deprotonation of three of the four phosphate OH groups.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C10H13N5O14P3") +AnnotationAssertion( "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "XKMLYUALXHKNFT-UUOKFMHZSA-K") +AnnotationAssertion( "520.15660") +AnnotationAssertion( "519.96883") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4285687") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2507814") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]guanosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GTP trianion") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-triphosphate(3-)") +AnnotationAssertion( "CHEBI:57600") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GTP(3-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ethanolaminium(1+)) AnnotationAssertion( "A primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function.") @@ -149196,6 +154336,25 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CDP-ribitol(2-)) + +AnnotationAssertion( "Dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C14H23N3O15P2") +AnnotationAssertion( "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1") +AnnotationAssertion( "DPJKHFICSGCNIR-HRENORGGSA-L") +AnnotationAssertion( "535.292") +AnnotationAssertion( "535.06154") +AnnotationAssertion( "C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]") +AnnotationAssertion( "MetaCyc:CPD-1111") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "CDP-L-ribitol") +AnnotationAssertion( "CHEBI:57608") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CDP-ribitol(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N(alpha),N(alpha)-dimethyl-L-histidine zwitterion) AnnotationAssertion( "An amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group.") @@ -149253,6 +154412,29 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-xylose(2-)) + +AnnotationAssertion( "Dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C14H20N2O16P2") +AnnotationAssertion( "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1") +AnnotationAssertion( "DQQDLYVHOTZLOR-OCIMBMBZSA-L") +AnnotationAssertion( "534.25990") +AnnotationAssertion( "534.02990") +AnnotationAssertion( "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:59456") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "UDP-alpha-D-xylose") +AnnotationAssertion(Annotation( "ChEBI") "UDP-alpha-D-xylose dianion") +AnnotationAssertion( "CHEBI:57632") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-xylose(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,2-diacyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group.") @@ -149426,6 +154608,29 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-oxobutanoate) + +AnnotationAssertion( "The conjugate base of 4-oxobutanoic acid; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C4H5O3") +AnnotationAssertion( "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1") +AnnotationAssertion( "UIUJIQZEACWQSV-UHFFFAOYSA-M") +AnnotationAssertion( "101.08070") +AnnotationAssertion( "101.02442") +AnnotationAssertion( "[O-]C(=O)CCC=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-oxobutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "succinate semialdehyde") +AnnotationAssertion(Annotation( "UniProt") "succinate semialdehyde") +AnnotationAssertion( "CHEBI:57706") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-oxobutanoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (barbiturate(2-)) AnnotationAssertion( "Dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions.") @@ -149776,6 +154981,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CMP-N-acetyl-beta-neuraminate(2-)) + +AnnotationAssertion( "Dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C20H29N4O16P") +AnnotationAssertion( "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1") +AnnotationAssertion( "TXCIAUNLDRJGJZ-BILDWYJOSA-L") +AnnotationAssertion( "612.43520") +AnnotationAssertion( "612.13272") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5899715") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "CMP-N-acetyl-beta-neuraminate") +AnnotationAssertion(Annotation( "ChEBI") "CMP-N-acetyl-beta-neuraminate dianion") +AnnotationAssertion( "CHEBI:57812") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-acetyl-beta-neuraminate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sphinganine(1+)) AnnotationAssertion( "A cationic sphingoid obtained by protonation of the amino group of sphinganine.") @@ -149867,6 +155094,28 @@ AnnotationAssertion(rdfs:label "L-m SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-N-acetyl-D-galactosamine(2-)) + +AnnotationAssertion( "Dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C17H25N3O17P2") +AnnotationAssertion( "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1") +AnnotationAssertion( "LFTYTUAZOPRMMI-LDDHHVEYSA-L") +AnnotationAssertion( "605.33780") +AnnotationAssertion( "605.06702") +AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8530450") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "UDP-N-acetyl-D-galactosamine") +AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetyl-D-galactosamine dianion") +AnnotationAssertion( "CHEBI:57847") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-N-acetyl-D-galactosamine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (prephenate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3.") @@ -150257,6 +155506,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (NADH(2-)) + +AnnotationAssertion( "Dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C21H27N7O14P2") +AnnotationAssertion( "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1") +AnnotationAssertion( "BOPGDPNILDQYTO-NNYOXOHSSA-L") +AnnotationAssertion( "663.42510") +AnnotationAssertion( "663.11022") +AnnotationAssertion( "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3869564") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "NADH") +AnnotationAssertion(Annotation( "ChEBI") "NADH dianion") +AnnotationAssertion( "CHEBI:57945") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "NADH(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (creatine zwitterion) AnnotationAssertion( "Zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3.") @@ -150346,6 +155620,28 @@ AnnotationAssertion(rdfs:label "bet SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (ADP-D-ribose(2-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C15H21N5O14P2") +AnnotationAssertion( "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1") +AnnotationAssertion( "SRNWOUGRCWSEMX-TYASJMOZSA-L") +AnnotationAssertion( "557.29990") +AnnotationAssertion( "557.05712") +AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-[3-(D-ribofuranos-5-O-yl) diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "ADP-D-ribose") +AnnotationAssertion(Annotation( "ChEBI") "D-ribofuranos-5-yl-ADP dianion") +AnnotationAssertion( "CHEBI:57967") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ADP-D-ribose(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1-acyl-sn-glycerol 3-phosphate(2-)) AnnotationAssertion( "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3.") @@ -150722,6 +156018,27 @@ AnnotationAssertion(rdfs:label "L-a SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-glucuronate(3-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C15H19N2O18P2") +AnnotationAssertion( "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1") +AnnotationAssertion( "HDYANYHVCAPMJV-LXQIFKJMSA-K") +AnnotationAssertion( "577.26150") +AnnotationAssertion( "577.01246") +AnnotationAssertion( "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "UDP-alpha-D-glucuronate") +AnnotationAssertion(Annotation( "ChEBI") "UDP-alpha-D-glucuronate trianion") +AnnotationAssertion( "CHEBI:58052") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-glucuronate(3-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (IMP(2-)) AnnotationAssertion( "A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3.") @@ -151105,6 +156422,34 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (GDP(3-)) + +AnnotationAssertion( "A nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C10H12N5O11P2") +AnnotationAssertion( "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "QGWNDRXFNXRZMB-UUOKFMHZSA-K") +AnnotationAssertion( "440.17670") +AnnotationAssertion( "440.00250") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18433830") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8632770") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4896956") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[(phosphonatooxy)phosphinato]guanosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "GDP") +AnnotationAssertion(Annotation( "ChEBI") "GDP trianion") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-diphosphate") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-diphosphate trianion") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-diphosphate(3-)") +AnnotationAssertion( "CHEBI:58189") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (O-phosphonatoethanaminium(1-)) AnnotationAssertion( "An organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3.") @@ -151275,6 +156620,29 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CTP(3-)) + +AnnotationAssertion( "A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C9H13N3O14P3") +AnnotationAssertion( "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "PCDQPRRSZKQHHS-XVFCMESISA-K") +AnnotationAssertion( "480.13250") +AnnotationAssertion( "479.96268") +AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine") +AnnotationAssertion(Annotation( "UniProt") "CTP(3-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "CTP trianion") +AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-triphosphate") +AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-triphosphate trianion") +AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-triphosphate(3-)") +AnnotationAssertion( "CHEBI:58231") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CTP(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hymexazol) AnnotationAssertion( "A member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals.") @@ -151544,6 +156912,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-D-glucose(2-)) + +AnnotationAssertion( "An NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C15H22N2O17P2") +AnnotationAssertion( "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1") +AnnotationAssertion( "HSCJRCZFDFQWRP-RDKQLNKOSA-L") +AnnotationAssertion( "564.28590") +AnnotationAssertion( "564.04047") +AnnotationAssertion( "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine 5'-[3-D-glucopyranosyl diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "UDP-D-glucose dianion") +AnnotationAssertion(Annotation( "ChEBI") "UDP-Glc(2-)") +AnnotationAssertion( "CHEBI:58367") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-D-glucose(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dTDP(3-)) AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3.") @@ -151613,6 +157003,28 @@ AnnotationAssertion(rdfs:label "tra SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (CMP-N-glycoloyl-beta-neuraminate(2-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C20H29N4O17P") +AnnotationAssertion( "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1") +AnnotationAssertion( "HOEWKBQADMRCLO-UIUGZIMDSA-L") +AnnotationAssertion( "628.43460") +AnnotationAssertion( "628.12763") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8181656") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "CMP-N-glycoloyl-beta-neuraminate") +AnnotationAssertion(Annotation( "UniProt") "CMP-N-glycoloyl-beta-neuraminate") +AnnotationAssertion(Annotation( "ChEBI") "CMP-N-glycoloyl-beta-neuraminate dianion") +AnnotationAssertion( "CHEBI:58376") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-glycoloyl-beta-neuraminate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (trimethylammonium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3.") @@ -151830,6 +157242,27 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (anserine zwitterion) + +AnnotationAssertion( "Zwitterionic form of anserine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H16N4O3") +AnnotationAssertion( "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1") +AnnotationAssertion( "MYYIAHXIVFADCU-QMMMGPOBSA-N") +AnnotationAssertion( "240.25900") +AnnotationAssertion( "240.12224") +AnnotationAssertion( "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O") +AnnotationAssertion( "MetaCyc:CPD-401") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "anserine") +AnnotationAssertion( "CHEBI:58445") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "anserine zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-thyroxine zwitterion) AnnotationAssertion( "Zwitterionic form of L-thyroxine.") @@ -152202,6 +157635,27 @@ AnnotationAssertion(rdfs:label "D-t SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (pyridoxine 5'-phosphate(2-)) + +AnnotationAssertion( "Dianion of pyridoxine 5'-phosphate.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C8H10NO6P") +AnnotationAssertion( "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2") +AnnotationAssertion( "WHOMFKWHIQZTHY-UHFFFAOYSA-L") +AnnotationAssertion( "247.14190") +AnnotationAssertion( "247.02567") +AnnotationAssertion( "Cc1ncc(COP([O-])([O-])=O)c(CO)c1O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "pyridoxine 5'-phosphate") +AnnotationAssertion( "CHEBI:58589") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyridoxine 5'-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,2-diacyl-sn-glycerol 3-phosphate(2-)) AnnotationAssertion( "The conjugate base of a 1,2-diacyl-sn-glycerol 3-phosphate compound.") @@ -152389,6 +157843,27 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-acetyl-beta-neuraminate) + +AnnotationAssertion( "A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C11H18NO9") +AnnotationAssertion( "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1") +AnnotationAssertion( "SQVRNKJHWKZAKO-PFQGKNLYSA-M") +AnnotationAssertion( "308.26190") +AnnotationAssertion( "308.09870") +AnnotationAssertion( "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4822969") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate") +AnnotationAssertion(Annotation( "UniProt") "N-acetyl-beta-neuraminate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:58705") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-acetyl-beta-neuraminate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (S-substituted L-cysteine zwitterion) AnnotationAssertion( "The zwitterionic form of an S-substituted L-cysteine.") @@ -152409,6 +157884,30 @@ AnnotationAssertion(rdfs:label "S-s SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glucopyranuronate) + +AnnotationAssertion( "A carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H9O7") +AnnotationAssertion( "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1") +AnnotationAssertion( "AEMOLEFTQBMNLQ-AQKNRBDQSA-M") +AnnotationAssertion( "193.13150") +AnnotationAssertion( "193.03483") +AnnotationAssertion( "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4189951") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucopyranuronate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate") +AnnotationAssertion(Annotation( "UniProt") "D-glucuronate") +AnnotationAssertion( "CHEBI:58720") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucopyranuronate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)) AnnotationAssertion( "Trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.") @@ -155650,6 +161149,29 @@ AnnotationAssertion( "peptide anion") SubClassOf( ) +# Class: (ferroheme b(2-)) + +AnnotationAssertion( "Dicarboxylate anion of ferroheme b; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C34H30FeN4O4") +AnnotationAssertion( "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;") +AnnotationAssertion( "KABFMIBPWCXCRK-RGGAHWMASA-J") +AnnotationAssertion( "614.47100") +AnnotationAssertion( "614.16274") +AnnotationAssertion( "CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:PROTOHEME") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "heme b") +AnnotationAssertion( "CHEBI:60344") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ferroheme b(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (organic phosphoramidate anion) AnnotationAssertion( "chebi_ontology") @@ -155658,6 +161180,34 @@ AnnotationAssertion( "organic phosphoramidate anion") SubClassOf( ) +# Class: (cytidine 5'-monophosphate(2-)) + +AnnotationAssertion( "A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H12N3O8P") +AnnotationAssertion( "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1") +AnnotationAssertion( "IERHLVCPSMICTF-XVFCMESISA-L") +AnnotationAssertion( "321.18060") +AnnotationAssertion( "321.03730") +AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1") +AnnotationAssertion( "CHEBI:58120") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-phosphonatocytidine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "CMP") +AnnotationAssertion(Annotation( "ChEBI") "CMP dianion") +AnnotationAssertion(Annotation( "ChEBI") "CMP(2-)") +AnnotationAssertion(Annotation( "ChEBI") "Cytidine-5-monophosphate dianion") +AnnotationAssertion( "CHEBI:60377") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cytidine 5'-monophosphate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (alpha-L-galactose 1-phosphate(2-)) AnnotationAssertion( "Dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.") @@ -156937,6 +162487,63 @@ AnnotationAssertion( "angiotensin receptor antagonist") SubClassOf( ) +# Class: (ganglioside GM1) + +AnnotationAssertion( "A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.") +AnnotationAssertion( "0") +AnnotationAssertion( "C73H131N3O31") +AnnotationAssertion( "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1") +AnnotationAssertion( "QPJBWNIQKHGLAU-IQZHVAEDSA-N") +AnnotationAssertion( "1546.82270") +AnnotationAssertion( "1545.87665") +AnnotationAssertion( "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37758-47-7") +AnnotationAssertion( "HMDB:HMDB0004856") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1567198") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1724444") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17855742") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19221437") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2448252") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24841627") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27242221") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27485170") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7691279") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8120143") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8410057") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8448384") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7196494") +AnnotationAssertion( "Wikipedia:GM1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside GM1") +AnnotationAssertion(Annotation( "ChEBI") "ganglioside GM1") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(Neu5Ac)GM1") +AnnotationAssertion(Annotation( "ChemIDplus") "G(M1) Ganglioside") +AnnotationAssertion(Annotation( "ChEBI") "GM1") +AnnotationAssertion(Annotation( "ChEBI") "GM1 ganglioside") +AnnotationAssertion(Annotation( "ChEBI") "Galbeta1->3GalNAcbeta1->4(Neu5Acalpha2->3)Galbeta1->4Glcbeta1->1-Cer") +AnnotationAssertion(Annotation( "ChEBI") "Galbeta1->3GalNAcbeta1->4(NeuAcalpha2->3)Galbeta1->4Glc-Cer") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside A2") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside G4") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside GGtet1") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside GI") +AnnotationAssertion(Annotation( "HMDB") "Ganglioside GM1 (18:1/18:0)") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside GM1a") +AnnotationAssertion(Annotation( "ChemIDplus") "Ganglioside M1") +AnnotationAssertion(Annotation( "ChemIDplus") "Monosialosyl tetraglycosyl ceramide") +AnnotationAssertion(Annotation( "ChemIDplus") "Sialosylganglio-N-tetraosylceramide") +AnnotationAssertion(Annotation( "JCBN") "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-octadecanoylsphingosine") +AnnotationAssertion(Annotation( "JCBN") "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine") +AnnotationAssertion(Annotation( "ChEBI") "alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-N-stearoylsphingosine") +AnnotationAssertion(Annotation( "ChEBI") "monosialoganglioside GM1") +AnnotationAssertion( "CHEBI:61048") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ganglioside GM1") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tacrolimus (anhydrous)) AnnotationAssertion( "A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis.") @@ -157187,6 +162794,25 @@ AnnotationAssertion(rdfs:label "met SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (docosapentaenoic acid) + +AnnotationAssertion( "Any straight-chain, C22 fatty acid having five C=C double bonds.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12323085") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12323090") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17547694") +AnnotationAssertion( "Wikipedia:Docosapentaenoic_acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "22:5") +AnnotationAssertion(Annotation( "ChEBI") "C22:5") +AnnotationAssertion(Annotation( "ChEBI") "docosapentaenoic acids") +AnnotationAssertion( "CHEBI:61204") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "docosapentaenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ketamine) AnnotationAssertion( "A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group.") @@ -157788,6 +163414,20 @@ AnnotationAssertion(rdfs:label "ste SubClassOf( ) SubClassOf( ) +# Class: (cholesteryl glycoside) + +AnnotationAssertion( "A steroid glycoside in which the steroid component is cholesterol.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20143357") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "cholesterol glycosides") +AnnotationAssertion(Annotation( "ChEBI") "glycosyl cholesterol") +AnnotationAssertion(Annotation( "ChEBI") "glycosyl cholesterols") +AnnotationAssertion( "CHEBI:61656") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cholesteryl glycoside") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (organic sulfamate oxoanion) AnnotationAssertion( "An anion resulting from the removal of a proton from an organic sulfamic acid group.") @@ -158037,6 +163677,18 @@ AnnotationAssertion(rdfs:label "tri SubClassOf( ) SubClassOf( ) +# Class: (monounsaturated fatty aldehyde) + +AnnotationAssertion( "Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acid aldehyde") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acid aldehydes") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty aldehydes") +AnnotationAssertion( "CHEBI:61870") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "monounsaturated fatty aldehyde") +SubClassOf( ) + # Class: (hydroxy fatty acyl-CoA) AnnotationAssertion( "A fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxy fatty acid.") @@ -159403,6 +165055,19 @@ AnnotationAssertion(rdfs:label "ico SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (hepoxilin anion) + +AnnotationAssertion( "Any straight-chain fatty acid anion that is the conjugate base of a mono-hydroxy epoxy icosatrienoic acid formed when the carboxy group of the carboxylic acid is deprotonated.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hepoxilin anions") +AnnotationAssertion(Annotation( "ChEBI") "hepoxilin(1-)") +AnnotationAssertion( "CHEBI:62938") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hepoxilin anion") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glycosylceramide) AnnotationAssertion( "A ceramide compound formed by the replacement of the glycosidic hydroxy group of a cyclic form of a monosaccharide (or derivative) by a ceramide group.") @@ -160093,6 +165758,42 @@ AnnotationAssertion(rdfs:label "pen SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (all-trans-retinyl ester) + +AnnotationAssertion( "A retintinyl ester in which all double bonds of the retinyl side-chain have trans-configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C21H29O2R") +AnnotationAssertion( "313.45380") +AnnotationAssertion( "313.21676") +AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/COC([*])=O") +AnnotationAssertion( "HMDB:HMDB0003598") +AnnotationAssertion( "KEGG:C02075") +AnnotationAssertion( "MetaCyc:All-trans-Retinyl-Esters") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12741839") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14529294") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14684738") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15929633") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16116091") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16262246") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17158416") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18474598") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:19490105") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1951160") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31595490") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7115749") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7561157") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7581858") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8157860") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "all-trans-retinyl esters") +AnnotationAssertion(Annotation( "UniProt") "an all-trans-retinyl ester") +AnnotationAssertion( "CHEBI:63410") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-trans-retinyl ester") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (alditol derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from an alditol.") @@ -163246,6 +168947,25 @@ AnnotationAssertion( "EC 1.3.1.43 (arogenate dehydrogenase) inhibitor") SubClassOf( ) +# Class: (phosphatidylcholine 40:6) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain forty carbons in total with six double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C48H84NO8P") +AnnotationAssertion( "834.158") +AnnotationAssertion( "833.59346") +AnnotationAssertion( "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(40:6)") +AnnotationAssertion(Annotation( "ChEBI") "PC 40:6") +AnnotationAssertion(Annotation( "ChEBI") "PC(40:6)") +AnnotationAssertion( "CHEBI:64431") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 40:6") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphatidylcholine 36:2) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total and 2 double bonds.") @@ -163292,6 +169012,25 @@ AnnotationAssertion( "Levorphanol") SubClassOf( ) +# Class: (phosphatidylcholine 38:3) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons with 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H86NO8P") +AnnotationAssertion( "812.152") +AnnotationAssertion( "811.60911") +AnnotationAssertion( "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(38:3)") +AnnotationAssertion(Annotation( "ChEBI") "PC 38:3") +AnnotationAssertion(Annotation( "ChEBI") "PC(38:3)") +AnnotationAssertion( "CHEBI:64446") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 38:3") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (arsonate(1-)) AnnotationAssertion( "The arsenic oxoanion formed by loss os a single proton from arsonic acid.") @@ -163446,6 +169185,26 @@ AnnotationAssertion(rdfs:label "pho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylcholine 38:6) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 6 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H80NO8P") +AnnotationAssertion( "806.10310") +AnnotationAssertion( "805.56216") +AnnotationAssertion( "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(38:6)") +AnnotationAssertion(Annotation( "ChEBI") "PC 38:6") +AnnotationAssertion(Annotation( "ChEBI") "PC(38:6)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine(38:6)") +AnnotationAssertion( "CHEBI:64519") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 38:6") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphatidylcholine 36:4) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 4 double bonds.") @@ -163466,6 +169225,66 @@ AnnotationAssertion(rdfs:label "pho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phosphatidylcholine 40:7) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 7 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C48H82NO8P") +AnnotationAssertion( "831.577820") +AnnotationAssertion( "831.57781") +AnnotationAssertion( "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(40:7)") +AnnotationAssertion(Annotation( "ChEBI") "PC 40:7") +AnnotationAssertion(Annotation( "ChEBI") "PC(40:7)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine(40:7)") +AnnotationAssertion( "CHEBI:64521") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 40:7") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (phosphatidylcholine 36:3) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 3 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H82NO8P") +AnnotationAssertion( "784.09750") +AnnotationAssertion( "783.57781") +AnnotationAssertion( "[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(36:3)") +AnnotationAssertion(Annotation( "ChEBI") "PC 36:3") +AnnotationAssertion(Annotation( "ChEBI") "PC(36.3)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine(36:3)") +AnnotationAssertion( "CHEBI:64523") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 36:3") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (phosphatidylcholine 40:5) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 5 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C48H86NO8P") +AnnotationAssertion( "836.17210") +AnnotationAssertion( "835.60911") +AnnotationAssertion( "[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GPCho(40:5)") +AnnotationAssertion(Annotation( "ChEBI") "PC 40:5") +AnnotationAssertion(Annotation( "ChEBI") "PC(40:5)") +AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine(40:5)") +AnnotationAssertion( "CHEBI:64524") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine 40:5") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphatidylcholine 38:5) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 5 double bonds.") @@ -163704,6 +169523,28 @@ AnnotationAssertion( "lysophosphatidylcholine 20:4") SubClassOf( ) +# Class: (lysophosphatidylethanolamine 20:4) + +AnnotationAssertion( "An acyl-sn-glycero-3-phosphoethanolamine in which the acyl group contains twenty carbons and four double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H44NO7P") +AnnotationAssertion( "501.594") +AnnotationAssertion( "501.28554") +AnnotationAssertion( "[C@](CO*)(O*)([H])COP(OCCN)(=O)O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "LPE 20:4") +AnnotationAssertion(Annotation( "HMDB") "LPE(20:4)") +AnnotationAssertion(Annotation( "HMDB") "Lyso-PE(20:4)") +AnnotationAssertion(Annotation( "HMDB") "LysoPE(20:4)") +AnnotationAssertion(Annotation( "HMDB") "Lysophosphatidylethanolamine(20:4)") +AnnotationAssertion(Annotation( "ChEBI") "PE 20:4_0.0") +AnnotationAssertion( "CHEBI:64569") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylethanolamine 20:4") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor) AnnotationAssertion( "An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of glycine hydroxymethyltransferase (EC 2.1.2.1).") @@ -163769,6 +169610,30 @@ AnnotationAssertion(rdfs:label "lys SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lysophosphatidylethanolamine 18:1) + +AnnotationAssertion( "A lysophosphatidylethanolamine in which the acyl group (position not specified) contains 18 carbons and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C23H46NO7P") +AnnotationAssertion( "479.301178") +AnnotationAssertion( "479.30119") +AnnotationAssertion( "[C@](CO*)(O*)([H])COP(OCCN)(=O)O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "LPE 18:1") +AnnotationAssertion(Annotation( "ChEBI") "LPE(18:1)") +AnnotationAssertion(Annotation( "ChEBI") "Lyso-PE(18:1)") +AnnotationAssertion(Annotation( "ChEBI") "LysoPE(18:1)") +AnnotationAssertion(Annotation( "ChEBI") "Lysophosphatidylethanolamine(18:1)") +AnnotationAssertion(Annotation( "ChEBI") "PE 18:1_0.0") +AnnotationAssertion(Annotation( "ChEBI") "octadecenoyl-lysophosphatidylethanolamine") +AnnotationAssertion(Annotation( "ChEBI") "octadecenoyl-sn-glycero-3-phosphoethanolamine") +AnnotationAssertion( "CHEBI:64575") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylethanolamine 18:1") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (flour treatment agent) AnnotationAssertion( "A food additive which is added to flour or dough to improve baking quality and/or colour.") @@ -163951,6 +169816,16 @@ AnnotationAssertion( "diadenosyl polyphosphate") SubClassOf( ) +# Class: (GDP-fucose) + +AnnotationAssertion( "A GDP-hexose in which the hexose component is a fucosyl residue.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GDP-fucoses") +AnnotationAssertion( "CHEBI:64608") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP-fucose") +SubClassOf( ) + # Class: (ether lipid) AnnotationAssertion( "A lipid similar in structure to a glycerolipid but in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage.") @@ -164266,6 +170141,15 @@ AnnotationAssertion( "organic acid") SubClassOf( ) +# Class: (purine nucleotide-sugar) + +AnnotationAssertion( "A nucleotide-sugar whose nucleobase is a purine.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:64711") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "purine nucleotide-sugar") +SubClassOf( ) + # Class: (trivalent inorganic cation) AnnotationAssertion( "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of three.") @@ -164503,6 +170387,15 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (anionic amino-acid residue) + +AnnotationAssertion( "An amino-acid residue carrying an overall negative charge.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:64898") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "anionic amino-acid residue") +SubClassOf( ) + # Class: (poison) AnnotationAssertion( "Any substance that causes disturbance to organisms by chemical reaction or other activity on the molecular scale, when a sufficient quantity is absorbed by the organism.") @@ -165241,6 +171134,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (GDP(2-)) + +AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C10H13N5O11P2") +AnnotationAssertion( "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "QGWNDRXFNXRZMB-UUOKFMHZSA-L") +AnnotationAssertion( "441.18460") +AnnotationAssertion( "441.00978") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-{[(hydroxyphosphinato)oxy]phosphinato}guanosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "GDP dianion") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-diphosphate dianion") +AnnotationAssertion(Annotation( "ChEBI") "guanosine 5'-diphosphate(2-)") +AnnotationAssertion( "CHEBI:65180") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "GDP(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (first generation antipsychotic) AnnotationAssertion( "Antipsychotic drugs which can have different modes of action but which tend to be more likely than second generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements; such body movements can become permanent even after treatment has ceased.") @@ -167682,6 +173597,27 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5,6,7,8-tetrahydrofolate(2-)) + +AnnotationAssertion( "A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3") +AnnotationAssertion( "-2") +AnnotationAssertion( "C19H21N7O6") +AnnotationAssertion( "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11?,12-/m0/s1") +AnnotationAssertion( "MSTNYGQPCMXVAQ-KIYNQFGBSA-L") +AnnotationAssertion( "443.41330") +AnnotationAssertion( "443.15643") +AnnotationAssertion( "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21098913") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "5,6,7,8-tetrahydrofolate") +AnnotationAssertion( "CHEBI:68437") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,6,7,8-tetrahydrofolate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (azole) AnnotationAssertion( "Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.") @@ -168155,6 +174091,22 @@ AnnotationAssertion(rdfs:label "S-e SubClassOf( ) SubClassOf( ) +# Class: (CMP-N-acyl-beta-neuraminate(2-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion obtained by deprotonation of the phospho and carboxy groups of any CMP-N-acyl-beta-neuraminic acid; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C19H26N4O16PR") +AnnotationAssertion( "597.401") +AnnotationAssertion( "597.10814") +AnnotationAssertion( "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](O)[C@@H](O)CO") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a CMP-N-acyl-beta-neuraminate") +AnnotationAssertion( "CHEBI:68671") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "CMP-N-acyl-beta-neuraminate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (methylene blue) AnnotationAssertion( "An organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties.") @@ -170393,6 +176345,45 @@ AnnotationAssertion( "EC 2.3.1.85 (fatty acid synthase) inhibitor") SubClassOf( ) +# Class: (all-cis-8,11,14,17-icosatetraenoic acid) + +AnnotationAssertion( "An icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H32O2") +AnnotationAssertion( "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-") +AnnotationAssertion( "HQPCSDADVLFHHO-LTKCOYKYSA-N") +AnnotationAssertion( "304.46690") +AnnotationAssertion( "304.24023") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24880-40-8") +AnnotationAssertion( "HMDB:HMDB0002177") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030818") +AnnotationAssertion( "MetaCyc:CPD-8121") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9668087") +AnnotationAssertion( "Patent:US2009082448") +AnnotationAssertion( "Patent:WO2008053340") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7533327") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-eicosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-icosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoic acid") +AnnotationAssertion(Annotation( "LIPID_MAPS") "8Z,11Z,14Z,17Z-eicosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "ETA") +AnnotationAssertion(Annotation( "ChemIDplus") "all-Z-8,11,14,17-eicosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "all-Z-8,11,14,17-icosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-8,11,14,17-eicosatetraenoic acid") +AnnotationAssertion(Annotation( "LIPID_MAPS") "omega-3-arachidonic acid") +AnnotationAssertion( "CHEBI:71488") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-cis-8,11,14,17-icosatetraenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (rotenoid) AnnotationAssertion( "Members of the class of tetrahydrochromenochromene that consists of a cis-fused tetrahydrochromeno[3,4-b]chromene skeleton and its substituted derivatives. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds.") @@ -170405,6 +176396,38 @@ AnnotationAssertion(rdfs:label "rot SubClassOf( ) SubClassOf( ) +# Class: (all-cis-8,11,14,17-icosatetraenoate) + +AnnotationAssertion( "An unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C20H31O2") +AnnotationAssertion( "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-") +AnnotationAssertion( "HQPCSDADVLFHHO-LTKCOYKYSA-M") +AnnotationAssertion( "303.45890") +AnnotationAssertion( "303.23295") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O") +AnnotationAssertion( "HMDB:HMDB0002177") +AnnotationAssertion( "MetaCyc:CPD-8121") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-eicosatetraenoate") +AnnotationAssertion(Annotation( "UniProt") "(8Z,11Z,14Z,17Z)-eicosatetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "(8Z,11Z,14Z,17Z)-icosatetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "all-Z-8,11,14,17-eicosatetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "all-Z-8,11,14,17-icosatetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-8,11,14,17-eicosatetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "omega-3-arachidonate") +AnnotationAssertion( "CHEBI:71563") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-cis-8,11,14,17-icosatetraenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nisin) AnnotationAssertion( "A type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life.") @@ -170805,6 +176828,21 @@ AnnotationAssertion( "phosphatidylethanolamine 40:6 zwitterion") SubClassOf( ) +# Class: (aldehydic acid anion) + +AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of an aldehydic acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "aldehydic acid anions") +AnnotationAssertion(Annotation( "ChEBI") "semi-aldehyde anion") +AnnotationAssertion(Annotation( "ChEBI") "semi-aldehyde anions") +AnnotationAssertion(Annotation( "ChEBI") "semialdehyde anion") +AnnotationAssertion(Annotation( "ChEBI") "semialdehyde anions") +AnnotationAssertion( "CHEBI:71944") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aldehydic acid anion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ortho ester) AnnotationAssertion( "Any organooxygen compound that has the general formula RC(OR(1))(OR(2))(OR(3)), where R(1), R(2), R(3) =/= H.") @@ -170888,6 +176926,23 @@ AnnotationAssertion( "N-acetylhexosamine") SubClassOf( ) +# Class: (phosphatidylserine 34:0(1-)) + +AnnotationAssertion( "A 3-sn-phosphatidyl-L-serine(1-) in which the acyl groups at C-1 and C-2 contain 34 carbons in total and 0 double bonds.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C40H77NO10P") +AnnotationAssertion( "763.0138") +AnnotationAssertion( "762.52851") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PS 34:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PS(34:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylserine(34:0)") +AnnotationAssertion( "CHEBI:72057") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylserine 34:0(1-)") +SubClassOf( ) + # Class: (pyrithiamine) AnnotationAssertion( "A pyridinium ion that is 3-(2-hydroxyethyl)-2-methylpyridine substituted at position 1 by a (4-amino-2-methylpyrimidin-5-yl)methyl group.") @@ -171000,6 +177055,24 @@ AnnotationAssertion(rdfs:label "pho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lysophosphatidylethanolamine zwitterion 16:0) + +AnnotationAssertion( "A lysophosphatidylethanolamine zwitterion in which the remaining acyl group (position not specified) contains 16 carbons and 0 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C21H43NO7P") +AnnotationAssertion( "452.5446") +AnnotationAssertion( "452.27771") +AnnotationAssertion( "[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "LPE 16:0") +AnnotationAssertion(Annotation( "SUBMITTER") "LPE(16:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "lysophosphatidylethanolamine (16:0)") +AnnotationAssertion( "CHEBI:72384") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylethanolamine zwitterion 16:0") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lysophosphatidylserine 18:1(1-)) AnnotationAssertion( "A lysophosphatidylserine(1-) in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond.") @@ -171168,6 +177241,23 @@ AnnotationAssertion( "sphingomyelin 38:1") SubClassOf( ) +# Class: (sphingomyelin 42:2) + +AnnotationAssertion( "A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 42 with 2 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C47H93N2O6P") +AnnotationAssertion( "812.6770828") +AnnotationAssertion( "812.67713") +AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "SM 42:2") +AnnotationAssertion(Annotation( "SUBMITTER") "SM(42:2)") +AnnotationAssertion(Annotation( "SUBMITTER") "sphingomyelin(42:2)") +AnnotationAssertion( "CHEBI:72534") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sphingomyelin 42:2") +SubClassOf( ) + # Class: (sphingomyelin 44:1) AnnotationAssertion( "A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 44 with 1 double bond.") @@ -172043,6 +178133,29 @@ AnnotationAssertion(rdfs:label "hem SubClassOf( ) SubClassOf( ) +# Class: (ganglioside GM1(1-)) + +AnnotationAssertion( "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C73H130N3O31") +AnnotationAssertion( "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1") +AnnotationAssertion( "QPJBWNIQKHGLAU-IQZHVAEDSA-M") +AnnotationAssertion( "1545.81480") +AnnotationAssertion( "1544.86938") +AnnotationAssertion( "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "GM1") +AnnotationAssertion(Annotation( "ChEBI") "GM1 ganglioside(1-)") +AnnotationAssertion(Annotation( "ChEBI") "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine(1-)") +AnnotationAssertion(Annotation( "UniProt") "ganglioside GM1 (d18:1(4E)/18:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "monosialoganglioside GM1") +AnnotationAssertion( "CHEBI:73110") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ganglioside GM1(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (trienoic fatty acid) AnnotationAssertion( "Any polyunsaturated fatty acid that contains three double bonds.") @@ -173342,6 +179455,24 @@ AnnotationAssertion(rdfs:label "pyr SubClassOf( ) SubClassOf( ) +# Class: (phosphatidylinositol 34:0(1-)) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl groups at C-1 and C-2 contain 34 carbons in total and 0 double bonds.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C43H82O13P") +AnnotationAssertion( "838.07710") +AnnotationAssertion( "837.54930") +AnnotationAssertion( "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PI 34:0") +AnnotationAssertion(Annotation( "SUBMITTER") "PI(34:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylinositol(34:0)") +AnnotationAssertion( "CHEBI:74232") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 34:0(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the activity of sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming), EC 1.1.1.153, which plays an important part in the biosynthesis of tetrahydrobiopterin.") @@ -173375,6 +179506,24 @@ AnnotationAssertion( "polymerisation monomer") SubClassOf( ) +# Class: (phosphatidylinositol 38:4(1-)) + +AnnotationAssertion( "A 1-phosphatidyl-1D-myo-inositol(1-) in which the acyl groups at C-1 and C-2 contain 38 carbons in total and 4 double bonds.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C47H82O13P") +AnnotationAssertion( "886.122") +AnnotationAssertion( "885.54930") +AnnotationAssertion( "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "PI 38:4") +AnnotationAssertion(Annotation( "SUBMITTER") "PI(38:4)") +AnnotationAssertion(Annotation( "UniProt") "phosphatidylinositol 38:4") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphatidylinositol(38:4)") +AnnotationAssertion( "CHEBI:74240") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylinositol 38:4(1-)") +SubClassOf( ) + # Class: (N-acylurea) AnnotationAssertion( "A member of the class of ureas that has the general formula R-CO-NH-CO-NH2 or R-CO-NH-CO-NH-CO-R', formally derived by the acylation of one or both of the nitrogens of a urea moiety.") @@ -173570,6 +179719,24 @@ SubClassOf( ) SubClassOf( ) +# Class: (lysophosphatidylinositol 18:0(1-)) + +AnnotationAssertion( "A lysophosphatidyl-1D-myo-inositol(1-) in which the remaining acyl group (position not specified) contains 18 carbons and 0 double bonds.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C27H52O12P") +AnnotationAssertion( "599.3196124") +AnnotationAssertion( "599.31964") +AnnotationAssertion( "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "LPI 18:0") +AnnotationAssertion(Annotation( "SUBMITTER") "LPI(18:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "Lyso-PI(18:0)") +AnnotationAssertion(Annotation( "SUBMITTER") "lysophosphatidylinositol(18:0)") +AnnotationAssertion( "CHEBI:74465") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylinositol 18:0(1-)") +SubClassOf( ) + # Class: (5-fluoroorotic acid) AnnotationAssertion( "A pyrimidinemonocarboxylic that is orotic acid which is substituted by fluorine at position 5. It is used in yeast molecular genetics to detect expression of the URA3 gene, which encodes orotine-5'-monophosphate dicarboxylase. A yeast with and active URA3 gene converts 5-fluoroorotic acid to fluorodeoxyuridine, which is toxic to cells.") @@ -175001,6 +181168,27 @@ AnnotationAssertion( "EC 1.11.1.* (peroxidases) inhibitor") SubClassOf( ) +# Class: (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H17NO8") +AnnotationAssertion( "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1") +AnnotationAssertion( "CERZMXAJYMMUDR-QBTAGHCHSA-N") +AnnotationAssertion( "267.23322") +AnnotationAssertion( "267.09542") +AnnotationAssertion( "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5566098") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114-04-5") +AnnotationAssertion( "KEGG:C06469") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neuraminic acid") +AnnotationAssertion( "CHEBI:7539") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid") +SubClassOf( ) + # Class: (ghrelin) AnnotationAssertion( "A 28-membered appetite-stimulating polypeptide consisting of Gly, Ser, Ser(octanoyl), Phe, Leu, Ser, Pro, Glu, His, Gln, Arg, Val, Gln, Gln, Arg, Lys, Glu, Ser, Lys, Lys, Pro, Pro, Ala, Lys, Leu, Gln, Pro and Arg residues joined in sequence. The O-n-octanoylation of the side-chain hydroxy group of serine-3 (Ser3) is essential for ghrelin's activity.") @@ -177230,6 +183418,22 @@ AnnotationAssertion(rdfs:label "sn- SubClassOf( ) SubClassOf( ) +# Class: (NDP-alpha-D-glucose(2-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of any NDP-alpha-D-glucose; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C11H19O15P2R") +AnnotationAssertion( "453.208") +AnnotationAssertion( "453.01992") +AnnotationAssertion( "OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "SUBMITTER") "KEGG:C15541") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "an NDP-alpha-D-glucose") +AnnotationAssertion( "CHEBI:76533") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "NDP-alpha-D-glucose(2-)") +SubClassOf( ) + # Class: (N-nitrosoureas) AnnotationAssertion( "A nitroso compound that is any urea in which one of the nitrogens is substituted by a nitroso group") @@ -180189,6 +186393,31 @@ AnnotationAssertion( "EC 2.7.1.33 (pantothenate kinase) inhibitor") SubClassOf( ) +# Class: ((6Z,9Z,12Z,15Z)-octadecatetraenoate) + +AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H27O2") +AnnotationAssertion( "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12-") +AnnotationAssertion( "JIWBIWFOSCKQMA-LTKCOYKYSA-M") +AnnotationAssertion( "275.40630") +AnnotationAssertion( "275.20165") +AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate") +AnnotationAssertion(Annotation( "UniProt") "(6Z,9Z,12Z,15Z)-octadecatetraenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(18:4n3)") +AnnotationAssertion(Annotation( "SUBMITTER") "C18:4(omega-3)(1-)") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-octadeca-6,9,12,15-tetraenoate") +AnnotationAssertion(Annotation( "ChEBI") "stearidonate") +AnnotationAssertion(Annotation( "ChEBI") "stearidonate (18:4n3)") +AnnotationAssertion( "CHEBI:77222") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(6Z,9Z,12Z,15Z)-octadecatetraenoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor) AnnotationAssertion( "An EC 3.4.24.* (metalloendopeptidase) inhibitor that interferes with the action of anthrax lethal factor endopeptidase (EC 3.4.24.83).") @@ -180206,6 +186435,29 @@ AnnotationAssertion( "EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor") SubClassOf( ) +# Class: (pristanate) + +AnnotationAssertion( "A methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C19H37O2") +AnnotationAssertion( "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1") +AnnotationAssertion( "PAHGJZDQXIOYTH-UHFFFAOYSA-M") +AnnotationAssertion( "297.49640") +AnnotationAssertion( "297.27990") +AnnotationAssertion( "CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O") +AnnotationAssertion( "MetaCyc:PRISTANATE") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17613526") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6,10,14-tetramethylpentadecanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "2,6,10,14-tetramethylpentadecanoate") +AnnotationAssertion( "CHEBI:77268") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pristanate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole) AnnotationAssertion( "An imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group.") @@ -180259,6 +186511,22 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine) + +AnnotationAssertion( "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group has Z geochemistry.") +AnnotationAssertion( "0") +AnnotationAssertion( "C11H20NO7PR2") +AnnotationAssertion( "309.25280") +AnnotationAssertion( "309.09774") +AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphocholine") +AnnotationAssertion(Annotation( "SUBMITTER") "1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine") +AnnotationAssertion( "CHEBI:77286") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine") +SubClassOf( ) + # Class: (1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion) AnnotationAssertion( "A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl group has Z geochemistry.") @@ -181171,6 +187439,23 @@ AnnotationAssertion( "EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor") SubClassOf( ) +# Class: (alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine(1-)) + +AnnotationAssertion( "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group on the Neu5Ac residue of beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. It is the major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C56H95N3O31R") +AnnotationAssertion( "1306.357") +AnnotationAssertion( "1305.59495") +AnnotationAssertion( "C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C([O-])=O)O)O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a ganglioside GM1 (d18:1(4E))") +AnnotationAssertion(Annotation( "ChEBI") "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)") +AnnotationAssertion( "CHEBI:77709") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nasal decongestant) AnnotationAssertion( "A drug used to relieve nasal congestion in the upper respiratory tract.") @@ -182004,6 +188289,38 @@ AnnotationAssertion(rdfs:label "oct SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (octadecatetraenoate) + +AnnotationAssertion( "A fatty acid anion containing 18 carbons and four double bonds. Formed by deprotonation of the carboxylic acid group. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H27O2") +AnnotationAssertion( "275.4058") +AnnotationAssertion( "275.20111") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78050") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "octadecatetraenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (docosapentaenoate) + +AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C22H33O2") +AnnotationAssertion( "329.4962") +AnnotationAssertion( "329.24806") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78053") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "docosapentaenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hexacosenoate) AnnotationAssertion( "An unsaturated fatty acid anion that is the conjugate base of hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") @@ -182036,6 +188353,24 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (tetracosenoate) + +AnnotationAssertion( "A monounsaturated fatty acid anion that is the conjugate base of tetracosenoic acid, arising from deprotonation of the carboxylic acid group. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C24H45O2") +AnnotationAssertion( "365.6129") +AnnotationAssertion( "365.34196") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion(Annotation( "UniProt") "tetracosenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78068") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tetracosenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (icosatrienoate) AnnotationAssertion( "An unsaturated fatty acid anion that is the conjugate base of icosatrienoic acid arising from deprotonation of the carboxy group. Major species at pH 7.3.") @@ -182117,6 +188452,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1,2-dipalmitoylglycerol) + +AnnotationAssertion( "A 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C35H68O5") +AnnotationAssertion( "InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3") +AnnotationAssertion( "JEJLGIQLPYYGEE-UHFFFAOYSA-N") +AnnotationAssertion( "568.91140") +AnnotationAssertion( "568.50668") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40290-32-2") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10320809") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730210") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxypropane-1,2-diyl dihexadecanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1,2-dihexadecanoylglycerol") +AnnotationAssertion(Annotation( "UniProt") "1,2-dihexadecanoylglycerol") +AnnotationAssertion(Annotation( "ChEBI") "DG(16:0/16:0/0:0)") +AnnotationAssertion(Annotation( "ChemIDplus") "Glyceryl 1,2-dipalmitate") +AnnotationAssertion(Annotation( "ChEBI") "glyceryl 1,2-dihexadecanoate") +AnnotationAssertion( "CHEBI:78090") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1,2-dipalmitoylglycerol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hexadecenoate) AnnotationAssertion( "A long-chain unsaturated fatty acid anion that is the conjugate base of hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") @@ -183219,6 +189581,18 @@ AnnotationAssertion( "EC 4.6.1.2 (guanylate cyclase) inhibitor") SubClassOf( ) +# Class: (D-ribose 5-phosphate) + +AnnotationAssertion( "A ribose monophosphate that is D-ribose substituted at position 5 by a phosphate group. It is an intermediate in the pentose phosphate pathway.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6699001") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78679") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-ribose 5-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tropomyosin-related kinase B receptor antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates the tropomyosin-related kinase B (TrkB) receptor, the main signaling receptor of the neurotrophin brain-derived neurotrophic factor (BDNF).") @@ -183361,6 +189735,25 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (UDP-alpha-D-galactosamine(1-)) + +AnnotationAssertion( "A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C15H24N3O16P2") +AnnotationAssertion( "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1") +AnnotationAssertion( "CYKLRRKFBPBYEI-KBQKSTHMSA-M") +AnnotationAssertion( "564.30960") +AnnotationAssertion( "564.06373") +AnnotationAssertion( "[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "SUBMITTER") "KEGG:C02467") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "UDP-alpha-D-galactosamine") +AnnotationAssertion( "CHEBI:78717") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "UDP-alpha-D-galactosamine(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (UDP-alpha-D-glucosamine(1-)) AnnotationAssertion( "A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3.") @@ -183618,6 +190011,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (nonadecanoate) + +AnnotationAssertion( "A nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C19H37O2") +AnnotationAssertion( "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1") +AnnotationAssertion( "ISYWECDDZWTKFF-UHFFFAOYSA-M") +AnnotationAssertion( "297.49640") +AnnotationAssertion( "297.27990") +AnnotationAssertion( "CCCCCCCCCCCCCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "UniProt") "nonadecanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78796") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nonadecanoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (diarylheptanoid) AnnotationAssertion( "A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of Alpinia, Zingiber, Curcuma and Alnus species.") @@ -183654,6 +190067,28 @@ AnnotationAssertion( "Caenorhabditis elegans metabolite") SubClassOf( ) +# Class: (1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion) + +AnnotationAssertion( "A phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C39H76NO8P") +AnnotationAssertion( "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1") +AnnotationAssertion( "DVXMEPWDARXHCX-OTMQOFQLSA-N") +AnnotationAssertion( "717.99640") +AnnotationAssertion( "717.53086") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17652094") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumylethyl (2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion") +AnnotationAssertion(Annotation( "UniProt") "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine") +AnnotationAssertion(Annotation( "IUPAC") "2-azaniumylethyl (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propyl phosphate") +AnnotationAssertion( "CHEBI:78813") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (11-HETE(1-)) AnnotationAssertion( "An icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.") @@ -183787,6 +190222,21 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (fatty acid anion 19:0) + +AnnotationAssertion( "A fatty acid anion containing 19 carbons and 0 double bonds. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C19H37O2") +AnnotationAssertion( "297.4959") +AnnotationAssertion( "297.27936") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78892") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid anion 19:0") +SubClassOf( ) +SubClassOf( ) + # Class: (trypan blue) AnnotationAssertion( "An organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid).") @@ -184030,6 +190480,34 @@ SubClassOf( ) SubClassOf( ) +# Class: (L-glucuronic acid) + +AnnotationAssertion( "The L-enantiomer of glucuronic acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:79048") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glucuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-glucopyranuronic acid) + +AnnotationAssertion( "The pyranose form of L-glucuronic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O7") +AnnotationAssertion( "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m1/s1") +AnnotationAssertion( "AEMOLEFTQBMNLQ-LSGJAIDOSA-N") +AnnotationAssertion( "194.13940") +AnnotationAssertion( "194.04265") +AnnotationAssertion( "OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glucopyranuronic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:79049") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glucopyranuronic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (plasticiser) AnnotationAssertion( "Any compound that is used as an additive to increase the plasticity or fluidity of a substance, particularly but not exclusively to synthetic polymers.") @@ -189522,6 +196000,26 @@ AnnotationAssertion( "phytochrome chromophore") SubClassOf( ) +# Class: (alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)) + +AnnotationAssertion( "An anionic ganglioside that is the conjugate base alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C41H66N3O31R2") +AnnotationAssertion( "1096.966") +AnnotationAssertion( "1096.36803") +AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O") +AnnotationAssertion( "CHEBI:82938") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12629211") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15502825") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a ganglioside GM1") +AnnotationAssertion(Annotation( "ChEBI") "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)") +AnnotationAssertion(Annotation( "SUBMITTER") "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)") +AnnotationAssertion( "CHEBI:82639") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)") +SubClassOf( ) + # Class: (elemental iron) AnnotationAssertion( "An elemental molecular entity in which all of the atoms have atomic number 26.") @@ -189912,6 +196410,45 @@ AnnotationAssertion(rdfs:label "sph SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively.") +AnnotationAssertion( "0") +AnnotationAssertion( "C39H76NO8P") +AnnotationAssertion( "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1") +AnnotationAssertion( "DVXMEPWDARXHCX-OTMQOFQLSA-N") +AnnotationAssertion( "717.99640") +AnnotationAssertion( "717.53086") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OCCN") +AnnotationAssertion( "HMDB:HMDB0009055") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP02010099") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7324684") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate") +AnnotationAssertion(Annotation( "ChEBI") "1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine") +AnnotationAssertion(Annotation( "HMDB") "GPEtn(18:1/16:0)") +AnnotationAssertion(Annotation( "HMDB") "GPEtn(18:1n9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "GPEtn(18:1w9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "GPEtn(34:1)") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PE(18:1(9Z)/16:0)") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PE(18:1/16:0)") +AnnotationAssertion(Annotation( "HMDB") "PE(18:1n9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "PE(18:1w9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "PE(34:1)") +AnnotationAssertion(Annotation( "HMDB") "Phosphatidylethanolamine(18:1/16:0)") +AnnotationAssertion(Annotation( "HMDB") "Phosphatidylethanolamine(18:1n9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "Phosphatidylethanolamine(18:1w9/16:0)") +AnnotationAssertion(Annotation( "HMDB") "Phosphatidylethanolamine(34:1)") +AnnotationAssertion( "CHEBI:82839") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N-hexacosenoylsphingosine) AnnotationAssertion( "An N-acylsphingosine in which the acyl moiety contains 26 carbons and 1 double bond.") @@ -190155,6 +196692,59 @@ AnnotationAssertion(rdfs:label "1-p SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1,2-dipalmitoyl-sn-glycerol) + +AnnotationAssertion( "A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl).") +AnnotationAssertion( "0") +AnnotationAssertion( "C35H68O5") +AnnotationAssertion( "InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1") +AnnotationAssertion( "JEJLGIQLPYYGEE-XIFFEERXSA-N") +AnnotationAssertion( "568.91140") +AnnotationAssertion( "568.50668") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30334-71-5") +AnnotationAssertion( "HMDB:HMDB0007098") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGL02010009") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3597346") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate") +AnnotationAssertion(Annotation( "UniProt") "1,2-dihexadecanoyl-sn-glycerol") +AnnotationAssertion(Annotation( "HMDB") "DAG(16:0/16:0)") +AnnotationAssertion(Annotation( "HMDB") "DAG(32:0)") +AnnotationAssertion(Annotation( "HMDB") "DG(16:0/16:0)") +AnnotationAssertion(Annotation( "LIPID_MAPS") "DG(16:0/16:0/0:0)") +AnnotationAssertion(Annotation( "HMDB") "DG(32:0)") +AnnotationAssertion(Annotation( "HMDB") "Diacylglycerol(16:0/16:0)") +AnnotationAssertion(Annotation( "HMDB") "Diacylglycerol(32:0)") +AnnotationAssertion( "CHEBI:82929") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1,2-dipalmitoyl-sn-glycerol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (3-hydroxyisovalerate) + +AnnotationAssertion( "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H9O3") +AnnotationAssertion( "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1") +AnnotationAssertion( "AXFYFNCPONWUHW-UHFFFAOYSA-M") +AnnotationAssertion( "117.12370") +AnnotationAssertion( "117.05572") +AnnotationAssertion( "CC(C)(O)CC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-3-methylbutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-3-methylbutyrate") +AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxyisovalerate") +AnnotationAssertion( "CHEBI:82957") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-hydroxyisovalerate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (paliperidone) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-paliperidone. Paliperidone is the primary active metabolite of the older antipsychotic risperidone and is used for treatment of schizophrenia.") @@ -194769,6 +201359,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (advanced glycation end-product) + +AnnotationAssertion( "Carbohydrate derivatives resulting from the non-enzymatic glycosylation of proteins. They result in cells becoming stiffer and more prone to damage and premature aging.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21116609") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21659759") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21909978") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23129015") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23404649") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23745547") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24173721") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24370182") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24624331") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24771986") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25172739") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25438650") +AnnotationAssertion( "Wikipedia:Advanced_glycation_end-product") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "AGE") +AnnotationAssertion(Annotation( "ChEBI") "AGEs") +AnnotationAssertion(Annotation( "ChEBI") "advanced glycation end-products") +AnnotationAssertion( "CHEBI:84123") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "advanced glycation end-product") +SubClassOf( ) + # Class: (D-tyrosine derivative) AnnotationAssertion( "A non-proteinogenic amino acid derivative resulting from reaction of D-tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of D-tyrosine by a heteroatom.") @@ -195519,6 +202134,35 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine) + +AnnotationAssertion( "A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H84NO7P") +AnnotationAssertion( "InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,39-36-/t43-/m1/s1") +AnnotationAssertion( "PWPOLLAYFXIWOQ-PXSMKGAESA-N") +AnnotationAssertion( "770.116") +AnnotationAssertion( "769.59854") +AnnotationAssertion( "[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC") +AnnotationAssertion( "HMDB:HMDB0011244") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01030058") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "1-(1-Enyl-stearoyl)-2-linoleoyl-sn-glycero-3-phosphocholine") +AnnotationAssertion(Annotation( "ChEBI") "1-(1-enyl-stearoyl)-2-linoleoyl-GPC") +AnnotationAssertion(Annotation( "ChEBI") "1-(1-enyl-stearoyl)-2-linoleoyl-GPC (P-18:0/18:2)") +AnnotationAssertion(Annotation( "ChEBI") "GPC(P-18:0/18:2)") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(P-18:0/18:2(9Z,12Z))") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(P-18:0/18:2)") +AnnotationAssertion( "CHEBI:84555") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2,4-dinitrophenol(1-)) AnnotationAssertion( "A phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") @@ -195792,6 +202436,28 @@ AnnotationAssertion(rdfs:label "2-n SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine) + +AnnotationAssertion( "A phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H80NO8P") +AnnotationAssertion( "InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8+,16-14+,21-20+,24-23+,29-27+,35-33+/t44-/m1/s1") +AnnotationAssertion( "IESVDEZGAHUQJU-PYFUMDFMSA-N") +AnnotationAssertion( "806.10310") +AnnotationAssertion( "805.56216") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\CC") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01010650") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(16:0/22:6(4E,7E,10E,13E,16E,19E))") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(16:0/22:6)") +AnnotationAssertion( "CHEBI:84797") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively.") @@ -197123,6 +203789,22 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (diacylglycerol 32:0) + +AnnotationAssertion( "A diglyceride in which the two acyl groups contain a total of 32 carbons and 0 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C35H68O5") +AnnotationAssertion( "568.9114") +AnnotationAssertion( "568.50668") +AnnotationAssertion( "[*]OCC(CO[*])O[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "DG (32:0)") +AnnotationAssertion(Annotation( "ChEBI") "diacylglycerol (32:0)") +AnnotationAssertion( "CHEBI:85688") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "diacylglycerol 32:0") +SubClassOf( ) + # Class: (triacylglycerol 49:2) AnnotationAssertion( "A triglyceride in which the three acyl groups contain a total of 49 carbons and 2 double bonds.") @@ -197300,6 +203982,20 @@ AnnotationAssertion( "phosphatidylcholine 33:2") SubClassOf( ) +# Class: (phosphatidylcholine (P-36:2)) + +AnnotationAssertion( "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the unspecified alk-1-enyl and acyl groups at positions 1 and 2 contain 36 carbon atoms in total with 2 additional double bonds in the acyl moiety.") +AnnotationAssertion( "0") +AnnotationAssertion( "C44H84NO7P") +AnnotationAssertion( "770.114022") +AnnotationAssertion( "769.59854") +AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:85862") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phosphatidylcholine (P-36:2)") +SubClassOf( ) + # Class: (N-methyl-L-alpha-amino acid zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of any N-methyl-L-alpha-amino acid; major species at pH 7.3.") @@ -197328,6 +204024,24 @@ AnnotationAssertion( "rat metabolite") SubClassOf( ) +# Class: (nitrotyrosine) + +AnnotationAssertion( "A tyrosine derivative that is tyrosine substituted by a nitro group at unspecified position. A \"closed\" class.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H10N2O5") +AnnotationAssertion( "226.18610") +AnnotationAssertion( "226.05897") +AnnotationAssertion( "Wikipedia:Nitrotyrosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "nitrotyrosines") +AnnotationAssertion( "CHEBI:86267") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nitrotyrosine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (picrate anion) AnnotationAssertion( "A phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid.") @@ -199173,6 +205887,15 @@ AnnotationAssertion(rdfs:label "cya SubClassOf( ) SubClassOf( ) +# Class: (ganglioside GM1/1b(1-)) + +AnnotationAssertion( "An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of any member of the GM1/1b family of gangliosides; major species at pH 7.3. GM1/1b ganglioside head groups include 4 neutral sugar groups and 1 sialic acid group.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:88056") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ganglioside GM1/1b(1-)") +SubClassOf( ) + # Class: (polyamine) AnnotationAssertion( "Any organic amino compound that contains two or more amino groups.") @@ -199963,6 +206686,62 @@ AnnotationAssertion( "2-Methyl-4-heptanone") SubClassOf( ) +# Class: (Lactosylceramide (d18:1/12:0)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C42H79NO13") +AnnotationAssertion( "InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36-,37+,38+,39?,40+,41+,42-/m0/s1") +AnnotationAssertion( "KNWHKVBHCLQVFX-QXWNENIHSA-N") +AnnotationAssertion( "806.077") +AnnotationAssertion( "805.55514") +AnnotationAssertion( "[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCC") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4682-48-8") +AnnotationAssertion( "HMDB:HMDB0004866") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP0501AB02") +AnnotationAssertion( "MetaCyc:CYTOLIPIN_H") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10320813") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12070301") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12409508") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12417418") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12438625") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12486134") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12566244") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12829005") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15918012") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16166299") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:178813") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3396945") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:403037") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9106497") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2S,3R,4E)-1-{[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-Ceramide") +AnnotationAssertion(Annotation( "HMDB") "1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide") +AnnotationAssertion(Annotation( "HMDB") "1-O-(4-O-beta-delta-Galactopyranosyl-beta-delta-glucopyranosyl)-Ceramide") +AnnotationAssertion(Annotation( "HMDB") "1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide") +AnnotationAssertion(Annotation( "HMDB") "1ylce-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide") +AnnotationAssertion(Annotation( "HMDB") "CDH") +AnnotationAssertion(Annotation( "HMDB") "CDw17 antigen") +AnnotationAssertion(Annotation( "HMDB") "Cytolipin H") +AnnotationAssertion(Annotation( "HMDB") "D-Galactosyl-1,4-beta-D-glucosylceramide") +AnnotationAssertion(Annotation( "HMDB") "Gal-beta1->4Glc-beta1->1'Cer") +AnnotationAssertion(Annotation( "HMDB") "LacCer") +AnnotationAssertion(Annotation( "HMDB") "LacCer(d18:1/12:0)") +AnnotationAssertion(Annotation( "HMDB") "Lactosyl ceramide (d18:1/12:0)") +AnnotationAssertion(Annotation( "HMDB") "Lactosyl-N-acylsphingosine") +AnnotationAssertion(Annotation( "HMDB") "Lactosylceramide") +AnnotationAssertion(Annotation( "HMDB") "N-(Dodecanoyl)-1-b-lactosyl-sphing-4-enine") +AnnotationAssertion(Annotation( "HMDB") "N-(Dodecanoyl)-1-beta-lactosyl-sphing-4-enine") +AnnotationAssertion(Annotation( "HMDB") "N-Lignoceryl sphingosyl lactoside") +AnnotationAssertion(Annotation( "HMDB") "beta-D-Galactosyl-1,4-beta-D-Glucosylceramide") +AnnotationAssertion(Annotation( "HMDB") "beta-delta-Galactosyl-1,4-beta-delta-Glucosylceramide") +AnnotationAssertion(Annotation( "HMDB") "beta-delta-Galactosyl-1,4-beta-delta-glucosramide") +AnnotationAssertion(Annotation( "HMDB") "delta-Galactosyl-1,4-beta-delta-glucosylceramide") +AnnotationAssertion( "CHEBI:89446") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Lactosylceramide (d18:1/12:0)") +SubClassOf( ) + # Class: (4-heptanone) AnnotationAssertion( "A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.") @@ -200031,6 +206810,43 @@ AnnotationAssertion( "Melanin") SubClassOf( ) +# Class: (5-Hydroxytryptophol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C10H11NO2") +AnnotationAssertion( "InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2") +AnnotationAssertion( "KQROHCSYOGBQGJ-UHFFFAOYSA-N") +AnnotationAssertion( "177.200") +AnnotationAssertion( "177.07898") +AnnotationAssertion( "C1=C(C=C2C(=C1)NC=C2CCO)O") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:154-02-9") +AnnotationAssertion( "HMDB:HMDB0001855") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1184685") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15258112") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6201590") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:639316") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "3-(2-hydroxyethyl)-1H-indol-5-ol") +AnnotationAssertion(Annotation( "HMDB") "5-HTOL") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxy-1H-Indole-3-ethanol(9CI)") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxy-1H-indole-3-ethanol") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxy-3-indole") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxy-3-indoleacetic acid") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxy-indole-acetic acid") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindoacetic acid") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindol") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindolacetate") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindolacetic acid") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindole-3-ethanol") +AnnotationAssertion(Annotation( "HMDB") "5-Hydroxyindole-acetic acid") +AnnotationAssertion(Annotation( "HMDB") "Hydroxyindoleacetic acid") +AnnotationAssertion(Annotation( "HMDB") "Hydroxytryptophol") +AnnotationAssertion( "CHEBI:89825") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-Hydroxytryptophol") +SubClassOf( ) + # Class: (sodium dodecyl sulfate) AnnotationAssertion( "An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate.") @@ -200418,6 +207234,30 @@ AnnotationAssertion(rdfs:label "(3, SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lysophosphatidylethanolamine 16:0) + +AnnotationAssertion( "A lysophosphatidylethanolamine in which the acyl group has a fully saturated C16 chain and is attached to the glycero moiety at either position 1 or 2.") +AnnotationAssertion( "0") +AnnotationAssertion( "C21H44NO7P") +AnnotationAssertion( "453.551") +AnnotationAssertion( "453.28554") +AnnotationAssertion( "[C@](CO*)(O*)([H])COP(OCCN)(=O)O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Hexadecanoyl-lysophosphatidylethanolamine") +AnnotationAssertion(Annotation( "ChEBI") "LPE 16:0") +AnnotationAssertion(Annotation( "ChEBI") "LPE(16:0)") +AnnotationAssertion(Annotation( "ChEBI") "Lyso-PE(16:0)") +AnnotationAssertion(Annotation( "ChEBI") "LysoPE(16:0)") +AnnotationAssertion(Annotation( "ChEBI") "Lysophosphatidylethanolamine(16:0)") +AnnotationAssertion(Annotation( "ChEBI") "PE 16:0_0.0") +AnnotationAssertion(Annotation( "ChEBI") "hexadecanoyl-sn-glycero-3-phosphoethanolamine") +AnnotationAssertion( "CHEBI:90452") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylethanolamine 16:0") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hexadecatrienoate) AnnotationAssertion( "A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of any hexadecatrienoic acid; major species at pH 7.3.") diff --git a/seed.txt b/seed.txt index 3f3ada3..a7c7069 100644 --- a/seed.txt +++ b/seed.txt @@ -67,6 +67,7 @@ CHEBI:132153 CHEBI:132155 CHEBI:132157 CHEBI:132233 +CHEBI:132246 CHEBI:132362 CHEBI:132446 CHEBI:132448 @@ -75,6 +76,7 @@ CHEBI:13248 CHEBI:132499 CHEBI:132539 CHEBI:132544 +CHEBI:132601 CHEBI:132717 CHEBI:132842 CHEBI:132932 @@ -121,6 +123,7 @@ CHEBI:133833 CHEBI:13389 CHEBI:13390 CHEBI:13392 +CHEBI:133930 CHEBI:134019 CHEBI:134043 CHEBI:134044 @@ -135,6 +138,10 @@ CHEBI:134094 CHEBI:134161 CHEBI:134179 CHEBI:134207 +CHEBI:134237 +CHEBI:134239 +CHEBI:134241 +CHEBI:134243 CHEBI:134249 CHEBI:134251 CHEBI:134344 @@ -143,6 +150,11 @@ CHEBI:134362 CHEBI:134363 CHEBI:134394 CHEBI:134396 +CHEBI:134428 +CHEBI:134429 +CHEBI:134448 +CHEBI:134451 +CHEBI:134490 CHEBI:134547 CHEBI:134548 CHEBI:13497 @@ -152,7 +164,28 @@ CHEBI:135923 CHEBI:135928 CHEBI:135983 CHEBI:13601 +CHEBI:136220 +CHEBI:136225 +CHEBI:136229 +CHEBI:136234 +CHEBI:136236 +CHEBI:136243 +CHEBI:136247 +CHEBI:136248 +CHEBI:136252 +CHEBI:136256 +CHEBI:136257 +CHEBI:136258 +CHEBI:136259 +CHEBI:136260 +CHEBI:136263 +CHEBI:136265 +CHEBI:136268 +CHEBI:136288 CHEBI:13643 +CHEBI:136469 +CHEBI:136479 +CHEBI:136489 CHEBI:136505 CHEBI:136622 CHEBI:136651 @@ -163,6 +196,8 @@ CHEBI:136889 CHEBI:137041 CHEBI:137137 CHEBI:137149 +CHEBI:137155 +CHEBI:137164 CHEBI:13719 CHEBI:137419 CHEBI:137431 @@ -196,9 +231,14 @@ CHEBI:138208 CHEBI:138238 CHEBI:138366 CHEBI:13850 +CHEBI:138566 +CHEBI:138567 +CHEBI:138568 +CHEBI:138574 CHEBI:138675 CHEBI:138856 CHEBI:138880 +CHEBI:138905 CHEBI:139048 CHEBI:139120 CHEBI:139340 @@ -218,6 +258,8 @@ CHEBI:140324 CHEBI:140325 CHEBI:140326 CHEBI:140345 +CHEBI:140353 +CHEBI:140354 CHEBI:140358 CHEBI:140359 CHEBI:140499 @@ -233,8 +275,12 @@ CHEBI:140948 CHEBI:140949 CHEBI:14105 CHEBI:141153 +CHEBI:141297 +CHEBI:141299 CHEBI:141438 CHEBI:141498 +CHEBI:141589 +CHEBI:141590 CHEBI:141591 CHEBI:141597 CHEBI:141668 @@ -243,6 +289,7 @@ CHEBI:142163 CHEBI:142348 CHEBI:142355 CHEBI:142361 +CHEBI:142379 CHEBI:142513 CHEBI:142517 CHEBI:142533 @@ -280,6 +327,7 @@ CHEBI:145810 CHEBI:145932 CHEBI:145947 CHEBI:146162 +CHEBI:146248 CHEBI:146260 CHEBI:146270 CHEBI:146291 @@ -339,19 +387,35 @@ CHEBI:15553 CHEBI:15570 CHEBI:15571 CHEBI:155814 +CHEBI:155817 +CHEBI:155834 +CHEBI:155835 CHEBI:155837 CHEBI:15595 +CHEBI:15598 +CHEBI:156029 CHEBI:15603 +CHEBI:156030 +CHEBI:156031 +CHEBI:156032 +CHEBI:156034 +CHEBI:156035 +CHEBI:156036 +CHEBI:156039 +CHEBI:156040 +CHEBI:156044 CHEBI:156062 CHEBI:15611 CHEBI:156132 CHEBI:156255 CHEBI:15637 +CHEBI:15641 CHEBI:15676 CHEBI:15681 CHEBI:15693 CHEBI:15699 CHEBI:15705 +CHEBI:15713 CHEBI:15721 CHEBI:15724 CHEBI:15727 @@ -405,6 +469,7 @@ CHEBI:15964 CHEBI:15966 CHEBI:15971 CHEBI:15986 +CHEBI:15996 CHEBI:15999 CHEBI:16000 CHEBI:16004 @@ -413,6 +478,7 @@ CHEBI:16010 CHEBI:16015 CHEBI:16016 CHEBI:16020 +CHEBI:16022 CHEBI:16024 CHEBI:160246 CHEBI:16027 @@ -426,6 +492,8 @@ CHEBI:16066 CHEBI:16070 CHEBI:16072 CHEBI:16080 +CHEBI:16082 +CHEBI:16087 CHEBI:16094 CHEBI:16101 CHEBI:16113 @@ -454,9 +522,11 @@ CHEBI:16235 CHEBI:16236 CHEBI:16240 CHEBI:16247 +CHEBI:16254 CHEBI:16255 CHEBI:16260 CHEBI:16264 +CHEBI:16265 CHEBI:16268 CHEBI:16269 CHEBI:16277 @@ -513,6 +583,7 @@ CHEBI:16548 CHEBI:165498 CHEBI:16551 CHEBI:16555 +CHEBI:16556 CHEBI:165587 CHEBI:16566 CHEBI:16573 @@ -527,6 +598,7 @@ CHEBI:16632 CHEBI:16634 CHEBI:16643 CHEBI:16646 +CHEBI:16650 CHEBI:16651 CHEBI:16670 CHEBI:16680 @@ -546,6 +618,7 @@ CHEBI:16698 CHEBI:166988 CHEBI:16701 CHEBI:16704 +CHEBI:167041 CHEBI:16705 CHEBI:16708 CHEBI:16709 @@ -565,6 +638,7 @@ CHEBI:167225 CHEBI:167228 CHEBI:167230 CHEBI:167232 +CHEBI:16724 CHEBI:167242 CHEBI:167246 CHEBI:167247 @@ -619,6 +693,7 @@ CHEBI:16867 CHEBI:16874 CHEBI:16893 CHEBI:16907 +CHEBI:16908 CHEBI:16914 CHEBI:16916 CHEBI:16919 @@ -630,6 +705,7 @@ CHEBI:16948 CHEBI:16953 CHEBI:169570 CHEBI:16958 +CHEBI:16960 CHEBI:16962 CHEBI:16966 CHEBI:16973 @@ -675,11 +751,13 @@ CHEBI:17158 CHEBI:171664 CHEBI:17170 CHEBI:171741 +CHEBI:171868 CHEBI:17188 CHEBI:17191 CHEBI:17192 CHEBI:17194 CHEBI:17196 +CHEBI:17200 CHEBI:17202 CHEBI:17203 CHEBI:1722 @@ -725,6 +803,7 @@ CHEBI:17375 CHEBI:17376 CHEBI:17381 CHEBI:17387 +CHEBI:17405 CHEBI:17407 CHEBI:17408 CHEBI:17418 @@ -735,6 +814,7 @@ CHEBI:174623 CHEBI:17478 CHEBI:17485 CHEBI:17489 +CHEBI:17495 CHEBI:17499 CHEBI:17504 CHEBI:175077 @@ -757,7 +837,9 @@ CHEBI:17596 CHEBI:17602 CHEBI:17608 CHEBI:17612 +CHEBI:17616 CHEBI:17620 +CHEBI:17627 CHEBI:17630 CHEBI:17632 CHEBI:17634 @@ -769,6 +851,7 @@ CHEBI:17654 CHEBI:17658 CHEBI:17659 CHEBI:17668 +CHEBI:17677 CHEBI:176783 CHEBI:176838 CHEBI:176839 @@ -796,6 +879,7 @@ CHEBI:177898 CHEBI:17790 CHEBI:177917 CHEBI:17792 +CHEBI:178058 CHEBI:17815 CHEBI:17821 CHEBI:17822 @@ -841,12 +925,14 @@ CHEBI:18050 CHEBI:18053 CHEBI:18059 CHEBI:180636 +CHEBI:18066 CHEBI:18075 CHEBI:18077 CHEBI:18085 CHEBI:18087 CHEBI:18089 CHEBI:18095 +CHEBI:18098 CHEBI:18099 CHEBI:18101 CHEBI:18111 @@ -859,6 +945,7 @@ CHEBI:18154 CHEBI:18170 CHEBI:18179 CHEBI:18183 +CHEBI:18185 CHEBI:18186 CHEBI:18208 CHEBI:18211 @@ -889,6 +976,7 @@ CHEBI:18308 CHEBI:18310 CHEBI:18319 CHEBI:18320 +CHEBI:18323 CHEBI:18335 CHEBI:18344 CHEBI:18348 @@ -931,6 +1019,8 @@ CHEBI:18946 CHEBI:189832 CHEBI:189840 CHEBI:189846 +CHEBI:190214 +CHEBI:190231 CHEBI:19024 CHEBI:190295 CHEBI:190297 @@ -939,6 +1029,7 @@ CHEBI:190303 CHEBI:19032 CHEBI:190378 CHEBI:190509 +CHEBI:190529 CHEBI:191220 CHEBI:19129 CHEBI:19138 @@ -956,6 +1047,7 @@ CHEBI:19351 CHEBI:19363 CHEBI:19503 CHEBI:19508 +CHEBI:195533 CHEBI:19569 CHEBI:19579 CHEBI:19834 @@ -967,6 +1059,7 @@ CHEBI:20331 CHEBI:2038 CHEBI:20392 CHEBI:204928 +CHEBI:20502 CHEBI:20552 CHEBI:20553 CHEBI:20569 @@ -984,6 +1077,7 @@ CHEBI:20960 CHEBI:209807 CHEBI:21037 CHEBI:21080 +CHEBI:21168 CHEBI:21183 CHEBI:21184 CHEBI:21241 @@ -1391,6 +1485,7 @@ CHEBI:24937 CHEBI:24941 CHEBI:24942 CHEBI:24943 +CHEBI:2495 CHEBI:24951 CHEBI:24960 CHEBI:24961 @@ -1820,6 +1915,7 @@ CHEBI:27389 CHEBI:27405 CHEBI:27412 CHEBI:27417 +CHEBI:27432 CHEBI:27452 CHEBI:27454 CHEBI:27470 @@ -1875,6 +1971,7 @@ CHEBI:27871 CHEBI:27878 CHEBI:27881 CHEBI:27882 +CHEBI:27889 CHEBI:27897 CHEBI:27899 CHEBI:27902 @@ -1888,6 +1985,7 @@ CHEBI:27947 CHEBI:27955 CHEBI:27958 CHEBI:27967 +CHEBI:27997 CHEBI:28001 CHEBI:28024 CHEBI:28044 @@ -1964,6 +2062,7 @@ CHEBI:28619 CHEBI:28626 CHEBI:28640 CHEBI:28659 +CHEBI:28661 CHEBI:28669 CHEBI:28670 CHEBI:28680 @@ -1986,6 +2085,7 @@ CHEBI:28790 CHEBI:28793 CHEBI:28794 CHEBI:28800 +CHEBI:28803 CHEBI:28805 CHEBI:28815 CHEBI:28817 @@ -2052,6 +2152,10 @@ CHEBI:29105 CHEBI:29108 CHEBI:2911 CHEBI:29125 +CHEBI:29169 +CHEBI:29176 +CHEBI:29181 +CHEBI:29185 CHEBI:29192 CHEBI:29195 CHEBI:29202 @@ -2219,6 +2323,7 @@ CHEBI:30804 CHEBI:30807 CHEBI:30816 CHEBI:30823 +CHEBI:30835 CHEBI:30839 CHEBI:30848 CHEBI:30860 @@ -2277,6 +2382,7 @@ CHEBI:32178 CHEBI:3219 CHEBI:3223 CHEBI:32360 +CHEBI:32389 CHEBI:32395 CHEBI:32431 CHEBI:32432 @@ -2294,6 +2400,7 @@ CHEBI:32451 CHEBI:32456 CHEBI:32457 CHEBI:32458 +CHEBI:32484 CHEBI:32486 CHEBI:32487 CHEBI:32494 @@ -2328,6 +2435,7 @@ CHEBI:32558 CHEBI:32563 CHEBI:32564 CHEBI:32565 +CHEBI:32585 CHEBI:32588 CHEBI:3259 CHEBI:32594 @@ -3167,6 +3275,7 @@ CHEBI:36018 CHEBI:36021 CHEBI:36026 CHEBI:36027 +CHEBI:36032 CHEBI:36033 CHEBI:36039 CHEBI:36040 @@ -3370,6 +3479,7 @@ CHEBI:37070 CHEBI:37075 CHEBI:37076 CHEBI:37080 +CHEBI:37084 CHEBI:37092 CHEBI:37096 CHEBI:37110 @@ -3766,6 +3876,7 @@ CHEBI:39227 CHEBI:39230 CHEBI:39231 CHEBI:39232 +CHEBI:39246 CHEBI:39258 CHEBI:39259 CHEBI:39270 @@ -3905,6 +4016,7 @@ CHEBI:44156 CHEBI:44185 CHEBI:44215 CHEBI:44229 +CHEBI:44247 CHEBI:4431 CHEBI:4439 CHEBI:44409 @@ -4070,6 +4182,7 @@ CHEBI:47554 CHEBI:47600 CHEBI:47612 CHEBI:47622 +CHEBI:4767 CHEBI:47696 CHEBI:47704 CHEBI:47724 @@ -4368,6 +4481,7 @@ CHEBI:50533 CHEBI:5054 CHEBI:50566 CHEBI:50569 +CHEBI:5058 CHEBI:50584 CHEBI:50607 CHEBI:506227 @@ -4435,6 +4549,7 @@ CHEBI:50910 CHEBI:50914 CHEBI:50916 CHEBI:50919 +CHEBI:50921 CHEBI:50925 CHEBI:50926 CHEBI:50927 @@ -4491,6 +4606,7 @@ CHEBI:51314 CHEBI:51323 CHEBI:51336 CHEBI:51337 +CHEBI:51340 CHEBI:51349 CHEBI:5135 CHEBI:51354 @@ -4533,6 +4649,7 @@ CHEBI:51867 CHEBI:51869 CHEBI:51874 CHEBI:51897 +CHEBI:51903 CHEBI:51915 CHEBI:51937 CHEBI:5195 @@ -4544,6 +4661,7 @@ CHEBI:52090 CHEBI:52092 CHEBI:52132 CHEBI:52153 +CHEBI:52163 CHEBI:52206 CHEBI:52208 CHEBI:52209 @@ -4576,6 +4694,7 @@ CHEBI:52549 CHEBI:52557 CHEBI:52565 CHEBI:52575 +CHEBI:52592 CHEBI:52625 CHEBI:52630 CHEBI:52639 @@ -4628,6 +4747,7 @@ CHEBI:53634 CHEBI:53655 CHEBI:53657 CHEBI:53658 +CHEBI:5366 CHEBI:53661 CHEBI:53662 CHEBI:53665 @@ -5015,6 +5135,7 @@ CHEBI:61007 CHEBI:61008 CHEBI:61015 CHEBI:61016 +CHEBI:61048 CHEBI:61049 CHEBI:61050 CHEBI:61051 @@ -5027,6 +5148,7 @@ CHEBI:61115 CHEBI:61120 CHEBI:61121 CHEBI:61159 +CHEBI:61204 CHEBI:6121 CHEBI:6128 CHEBI:61292 @@ -5056,6 +5178,7 @@ CHEBI:61560 CHEBI:61595 CHEBI:616459 CHEBI:61655 +CHEBI:61656 CHEBI:61660 CHEBI:61662 CHEBI:61689 @@ -5254,19 +5377,27 @@ CHEBI:64390 CHEBI:64406 CHEBI:64411 CHEBI:64416 +CHEBI:64431 +CHEBI:64446 CHEBI:64459 CHEBI:64477 CHEBI:64482 CHEBI:64483 CHEBI:64486 +CHEBI:64519 +CHEBI:64521 +CHEBI:64523 +CHEBI:64524 CHEBI:64530 CHEBI:64554 CHEBI:64558 CHEBI:6456 CHEBI:64561 +CHEBI:64569 CHEBI:64570 CHEBI:64571 CHEBI:64574 +CHEBI:64575 CHEBI:64577 CHEBI:64583 CHEBI:64584 @@ -5275,6 +5406,7 @@ CHEBI:64589 CHEBI:64598 CHEBI:64600 CHEBI:64603 +CHEBI:64608 CHEBI:64611 CHEBI:64612 CHEBI:64628 @@ -5478,6 +5610,7 @@ CHEBI:71406 CHEBI:71415 CHEBI:71418 CHEBI:71476 +CHEBI:71488 CHEBI:71543 CHEBI:71629 CHEBI:71644 @@ -5504,10 +5637,12 @@ CHEBI:71745 CHEBI:71746 CHEBI:71989 CHEBI:72006 +CHEBI:72057 CHEBI:72290 CHEBI:72296 CHEBI:72316 CHEBI:72449 +CHEBI:72534 CHEBI:72538 CHEBI:72539 CHEBI:72544 @@ -5582,6 +5717,7 @@ CHEBI:74159 CHEBI:74213 CHEBI:74222 CHEBI:74223 +CHEBI:74240 CHEBI:74266 CHEBI:74327 CHEBI:74337 @@ -5589,6 +5725,7 @@ CHEBI:74338 CHEBI:74345 CHEBI:74422 CHEBI:74457 +CHEBI:74465 CHEBI:74498 CHEBI:7451 CHEBI:74529 @@ -5874,6 +6011,7 @@ CHEBI:78003 CHEBI:78016 CHEBI:78017 CHEBI:78049 +CHEBI:78053 CHEBI:78055 CHEBI:78060 CHEBI:7809 @@ -5916,6 +6054,7 @@ CHEBI:78616 CHEBI:78631 CHEBI:78673 CHEBI:78675 +CHEBI:78679 CHEBI:78681 CHEBI:78682 CHEBI:78691 @@ -6144,6 +6283,7 @@ CHEBI:8273 CHEBI:82744 CHEBI:82803 CHEBI:82830 +CHEBI:82839 CHEBI:82847 CHEBI:82872 CHEBI:82873 @@ -6155,6 +6295,7 @@ CHEBI:82897 CHEBI:82924 CHEBI:82927 CHEBI:82928 +CHEBI:82929 CHEBI:82978 CHEBI:82979 CHEBI:82980 @@ -6290,6 +6431,7 @@ CHEBI:84076 CHEBI:84087 CHEBI:84118 CHEBI:8412 +CHEBI:84123 CHEBI:84124 CHEBI:84125 CHEBI:84135 @@ -6318,6 +6460,7 @@ CHEBI:84411 CHEBI:84465 CHEBI:84497 CHEBI:84532 +CHEBI:84555 CHEBI:84651 CHEBI:84688 CHEBI:84690 @@ -6328,6 +6471,7 @@ CHEBI:84734 CHEBI:84735 CHEBI:84739 CHEBI:84745 +CHEBI:84797 CHEBI:84846 CHEBI:8489 CHEBI:84969 @@ -6379,6 +6523,7 @@ CHEBI:85812 CHEBI:85834 CHEBI:86139 CHEBI:86264 +CHEBI:86267 CHEBI:86315 CHEBI:86323 CHEBI:86324 @@ -6480,8 +6625,10 @@ CHEBI:88868 CHEBI:88902 CHEBI:89052 CHEBI:89195 +CHEBI:89446 CHEBI:89484 CHEBI:89634 +CHEBI:89825 CHEBI:8984 CHEBI:89843 CHEBI:8994 @@ -6489,6 +6636,7 @@ CHEBI:89993 CHEBI:90132 CHEBI:90134 CHEBI:90318 +CHEBI:90452 CHEBI:90582 CHEBI:90633 CHEBI:90710 @@ -6550,4 +6698,4 @@ CHEBI:9937 CHEBI:9943 CHEBI:9948 CHEBI:9986 -CHEBI:9997 +CHEBI:9997 \ No newline at end of file