From 4e6682314b74488e548aeedea4c5f5e207d1dbd2 Mon Sep 17 00:00:00 2001 From: Nico Matentzoglu Date: Wed, 28 Feb 2024 11:26:00 +0200 Subject: [PATCH] Refresh chebi release --- chebi_slim.obo | 2032 +++++++++++++++++++++++++++++++++++++++++++- chebi_slim.owl | 2196 +++++++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 4221 insertions(+), 7 deletions(-) diff --git a/chebi_slim.obo b/chebi_slim.obo index 605b628..2ad1183 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2024-01-21/chebi_slim.owl +data-version: chebi/obophenotype/releases/2024-02-28/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 "2024-01-21" xsd:string +property_value: owl:versionInfo "2024-02-28" xsd:string [Term] id: CHEBI:100147 @@ -1523,6 +1523,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "911.66072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "911.15747" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" xsd:string +[Term] +id: CHEBI:11851 +name: 3-methyl-2-oxobutanoate +namespace: chebi_ontology +def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group." [] +subset: 3_STAR +synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG_COMPOUND] +synonym: "2-Oxoisopentanoate" RELATED [KEGG_COMPOUND] +synonym: "2-Oxoisovalerate" RELATED [KEGG_COMPOUND] +synonym: "3-methyl-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "3-methyl-2-oxobutanoate" EXACT [UniProt] +synonym: "3-methyl-2-oxobutyrate" RELATED [ChEBI] +synonym: "alpha-keto-isovalerate" RELATED [ChEBI] +xref: KEGG:C00141 +xref: MetaCyc:2-KETO-ISOVALERATE +xref: PMID:9748245 {source="Europe PMC"} +xref: Reaxys:3661467 {source="Reaxys"} +is_a: CHEBI:191201 ! branched-chain keto acid anion +is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion +is_a: CHEBI:58955 ! branched-chain fatty acid anion +is_a: CHEBI:59836 ! oxo fatty acid anion +relationship: has_functional_parent CHEBI:17968 ! butyrate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16530 ! 3-methyl-2-oxobutanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHKABHOOEWYVLI-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "115.10730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.04007" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(=O)C([O-])=O" xsd:string + [Term] id: CHEBI:119486 name: efavirenz @@ -1836,6 +1869,24 @@ subset: 3_STAR synonym: "hexopyranosyl hexopyranoside" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24407 ! glycosyl glycoside +[Term] +id: CHEBI:131444 +name: guanidinoacetate +namespace: chebi_ontology +def: "A monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group." [] +subset: 3_STAR +synonym: "carbamimidamidoacetate" EXACT IUPAC_NAME [IUPAC] +xref: Chemspider:18748017 +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:16344 ! guanidinoacetic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N3O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPMFZUMJYQTVII-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "116.099" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04655" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C([O-])=O)NC(=N)N" xsd:string + [Term] id: CHEBI:131530 name: pyridoxal(1+) @@ -2038,6 +2089,26 @@ synonym: "Tca DNA polymerase inhibitors" RELATED [ChEBI] xref: Wikipedia:DNA_polymerase is_a: CHEBI:38234 ! DNA polymerase inhibitor +[Term] +id: CHEBI:131702 +name: stigmastane derivative +namespace: chebi_ontology +def: "Any steroid (or derivative) based on a stigmastane skeleton." [] +subset: 3_STAR +synonym: "stigmastane derivatives" RELATED [ChEBI] +is_a: CHEBI:35341 ! steroid +relationship: has_parent_hydride CHEBI:26773 ! stigmastane + +[Term] +id: CHEBI:131703 +name: stigmastane sterol +namespace: chebi_ontology +def: "Any sterol based on a stigmastane skeleton." [] +subset: 3_STAR +synonym: "stigmastane sterols" RELATED [ChEBI] +is_a: CHEBI:131702 ! stigmastane derivative +is_a: CHEBI:15889 ! sterol + [Term] id: CHEBI:131738 name: 2-tetradecanoyl-sn-glycero-3-phosphocholine @@ -2518,6 +2589,26 @@ synonym: "hydroxy-1,4-naphthoquinones" RELATED [ChEBI] is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: CHEBI:132155 ! hydroxynaphthoquinone +[Term] +id: CHEBI:132177 +name: 2-hydroxy-3-methyl-2-butenoic acid +namespace: chebi_ontology +def: "An alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group." [] +subset: 3_STAR +synonym: "2-hydroxy-3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC] +xref: Chemspider:28716810 +is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid +is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid +relationship: has_functional_parent CHEBI:37127 ! 3-methylbut-2-enoic acid +relationship: is_tautomer_of CHEBI:16530 ! 3-methyl-2-oxobutanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h6H,1-2H3,(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXHQZJPTLDUABH-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "116.115" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(O)=O)=C(C)C" xsd:string + [Term] id: CHEBI:132181 name: diethylammonium @@ -4753,6 +4844,7 @@ synonym: "PE 36:4" RELATED [ChEBI] synonym: "PE(36:4)" RELATED [ChEBI] synonym: "phosphatidylethanolamine(36:4)" RELATED [ChEBI] is_a: CHEBI:16038 ! phosphatidylethanolamine +relationship: is_tautomer_of CHEBI:71730 ! phosphatidylethanolamine 36:4 zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H74NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string @@ -6869,6 +6961,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "570.608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "570.28051" 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](CO)OC(CCCCCCC/C=C\\CCCCCC)=O)(=O)O)O" xsd:string +[Term] +id: CHEBI:138130 +name: Delta(7)-sterol +namespace: chebi_ontology +def: "Any sterol that contains a double bond between positions 7 and 8." [] +subset: 3_STAR +synonym: "a Delta(7)-sterol" RELATED [UniProt] +xref: MetaCyc:Delta7-Steroids +is_a: CHEBI:15889 ! sterol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H29OR" xsd:string +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)=CCC4C2(CCC(C4)O)C" xsd:string + [Term] id: CHEBI:138131 name: Delta(5),Delta(7)-sterol @@ -9376,6 +9483,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "117.103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H]([C@@H](*)O)NC(=O)*" xsd:string +[Term] +id: CHEBI:144829 +name: tumour antigen +namespace: chebi_ontology +def: "An antigenic substance produced in tumour cells, which triggers an immune response in the host." [] +subset: 3_STAR +synonym: "tumour antigens" RELATED [ChEBI] +xref: Wikipedia:Tumor_antigen +is_a: CHEBI:59132 ! antigen + [Term] id: CHEBI:144897 name: 1-piperideinium @@ -10192,6 +10309,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "321.890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "321.19608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C" xsd:string +[Term] +id: CHEBI:149498 +name: (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative +namespace: chebi_ontology +def: "An entity derived from (7Z,10Z,13Z,16Z)-docosatetraenoic acid where the R is not defined." [] +subset: 2_STAR +synonym: "a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative" RELATED [UniProt] +synonym: "adrenoyl derivative" RELATED [SUBMITTER] +xref: PMID:12911321 {source="SUBMITTER"} +is_a: CHEBI:61697 ! fatty acid derivative +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35OR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "315.514" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "315.26879" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O" xsd:string + [Term] id: CHEBI:149500 name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative @@ -14044,6 +14177,69 @@ 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:15753 +name: 2-oxoadipic acid +namespace: chebi_ontology +alt_id: CHEBI:11635 +alt_id: CHEBI:1247 +alt_id: CHEBI:19737 +def: "An oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2." [] +subset: 3_STAR +synonym: "2-ketoadipic acid" RELATED [HMDB] +synonym: "2-oxo-hexanedioic acid" RELATED [ChemIDplus] +synonym: "2-Oxoadipic acid" EXACT [KEGG_COMPOUND] +synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-ketoadipic acid" RELATED [ChemIDplus] +synonym: "alpha-oxoadipic acid" RELATED [HMDB] +xref: CAS:3184-35-8 {source="NIST Chemistry WebBook"} +xref: CAS:3184-35-8 {source="ChemIDplus"} +xref: Chemspider:70 +xref: FooDB:FDB003362 +xref: HMDB:HMDB0000225 +xref: KEGG:C00322 +xref: KNApSAcK:C00000770 +xref: LIPID_MAPS_instance:LMFA01170121 {source="LIPID MAPS"} +xref: PDBeChem:OOG +xref: PMID:10655159 {source="Europe PMC"} +xref: PMID:11013234 {source="Europe PMC"} +xref: PMID:11083877 {source="Europe PMC"} +xref: PMID:14163891 {source="Europe PMC"} +xref: PMID:16183823 {source="Europe PMC"} +xref: PMID:16349595 {source="Europe PMC"} +xref: PMID:21228461 {source="Europe PMC"} +xref: PMID:23150724 {source="Europe PMC"} +xref: PMID:25454257 {source="Europe PMC"} +xref: PMID:27082660 {source="Europe PMC"} +xref: PMID:28780854 {source="Europe PMC"} +xref: PMID:29082669 {source="Europe PMC"} +xref: PMID:30175794 {source="Europe PMC"} +xref: PMID:30742897 {source="Europe PMC"} +xref: PMID:32160276 {source="Europe PMC"} +xref: PMID:32523014 {source="Europe PMC"} +xref: PMID:33401897 {source="Europe PMC"} +xref: PMID:33642466 {source="Europe PMC"} +xref: PMID:34091113 {source="Europe PMC"} +xref: PMID:4284830 {source="Europe PMC"} +xref: PMID:5836515 {source="Europe PMC"} +xref: PMID:8087979 {source="Europe PMC"} +xref: PMID:8495733 {source="Europe PMC"} +xref: PMID:9869358 {source="Europe PMC"} +xref: Reaxys:1772134 {source="Reaxys"} +xref: Wikipedia:Alpha-Ketoadipic_acid +is_a: CHEBI:36145 ! oxo dicarboxylic acid +relationship: has_functional_parent CHEBI:30832 ! adipic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:84087 ! human urinary metabolite +relationship: is_conjugate_acid_of CHEBI:57499 ! 2-oxoadipate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FGSBNBBHOZHUBO-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "160.125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.03717" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCC(=O)C(O)=O" xsd:string + [Term] id: CHEBI:15756 name: hexadecanoic acid @@ -15246,6 +15442,58 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "88.085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.03985" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCNC([*])=O" xsd:string +[Term] +id: CHEBI:15901 +name: 5,6-dihydrouracil +namespace: chebi_ontology +alt_id: CHEBI:12078 +alt_id: CHEBI:19360 +alt_id: CHEBI:1999 +alt_id: CHEBI:20511 +alt_id: CHEBI:42107 +alt_id: CHEBI:921 +def: "A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil." [] +subset: 3_STAR +synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" RELATED [KEGG_COMPOUND] +synonym: "2,4-Dioxotetrahydropyrimidine" RELATED [KEGG_COMPOUND] +synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" RELATED [KEGG_COMPOUND] +synonym: "5,6-Dihydrouracil" EXACT [KEGG_COMPOUND] +synonym: "5,6-dihydrouracil" EXACT [UniProt] +synonym: "Dihydro-2,4(1H,3H)-pyrimidinedione" RELATED [KEGG_COMPOUND] +synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem] +synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "Dihydrouracil" RELATED [KEGG_COMPOUND] +synonym: "Dihydrouracile" RELATED [KEGG_COMPOUND] +synonym: "Hydrouracil" RELATED [KEGG_COMPOUND] +xref: Beilstein:112496 {source="Beilstein"} +xref: Beilstein:1851498 {source="Beilstein"} +xref: CAS:504-07-4 {source="NIST Chemistry WebBook"} +xref: CAS:504-07-4 {source="ChemIDplus"} +xref: CAS:504-07-4 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0000076 +xref: KEGG:C00429 +xref: MetaCyc:DI-H-URACIL +xref: PDBeChem:DUC +xref: PMID:15724255 {source="Europe PMC"} +xref: PMID:18619742 {source="Europe PMC"} +xref: PMID:20926004 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:112496 {source="Reaxys"} +xref: Wikipedia:Dihydrouracil +is_a: CHEBI:38337 ! pyrimidone +relationship: has_functional_parent CHEBI:17568 ! uracil +relationship: has_role CHEBI:25212 ! metabolite +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli 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 "C4H6N2O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OIVLITBTBDPEFK-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "114.10272" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.04293" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCNC(=O)N1" xsd:string + [Term] id: CHEBI:15903 name: beta-D-glucose @@ -17370,6 +17618,7 @@ xref: Wikipedia:Ammonia is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59740 ! nucleophilic reagent @@ -18206,6 +18455,7 @@ is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N" xsd:string @@ -19432,6 +19682,72 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "226.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "225.98785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" xsd:string +[Term] +id: CHEBI:16344 +name: guanidinoacetic acid +namespace: chebi_ontology +alt_id: CHEBI:14369 +alt_id: CHEBI:24438 +alt_id: CHEBI:24440 +alt_id: CHEBI:44474 +alt_id: CHEBI:5560 +def: "The N-amidino derivative of glycine." [] +subset: 3_STAR +synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Glycocyamine" RELATED [ChemIDplus] +synonym: "Glycocyamine" RELATED [KEGG_COMPOUND] +synonym: "Guanidinoacetate" RELATED [KEGG_COMPOUND] +synonym: "Guanidinoacetic acid" EXACT [KEGG_COMPOUND] +synonym: "Guanidoacetic acid" RELATED [KEGG_COMPOUND] +synonym: "N-(carbamimidoyl)glycine" RELATED [ChEBI] +synonym: "N-[Amino(Imino)Methyl]Glycine" RELATED [DrugBank] +synonym: "N-Amidinoglycine" RELATED [KEGG_COMPOUND] +synonym: "N-amidinoglycine" RELATED [ChEBI] +synonym: "N-carbamimidoylglycine" EXACT IUPAC_NAME [IUPAC] +xref: CAS:352-97-6 {source="ChemIDplus"} +xref: CAS:352-97-6 {source="KEGG COMPOUND"} +xref: DrugBank:DB02751 +xref: HMDB:HMDB0000128 +xref: KEGG:C00581 +xref: MetaCyc:GUANIDOACETIC_ACID +xref: PDBeChem:NMG +xref: PMID:15462098 {source="Europe PMC"} +xref: PMID:16538977 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:23329885 {source="Europe PMC"} +xref: PMID:24103317 {source="Europe PMC"} +xref: PMID:25460748 {source="Europe PMC"} +xref: PMID:25468046 {source="Europe PMC"} +xref: PMID:25622538 {source="Europe PMC"} +xref: PMID:25680689 {source="Europe PMC"} +xref: PMID:25896543 {source="Europe PMC"} +xref: PMID:26079223 {source="Europe PMC"} +xref: PMID:26216477 {source="Europe PMC"} +xref: PMID:26255041 {source="Europe PMC"} +xref: PMID:26311810 {source="Europe PMC"} +xref: PMID:26376857 {source="Europe PMC"} +xref: PMID:26411433 {source="Europe PMC"} +xref: PMID:26445773 {source="Europe PMC"} +xref: PMID:26485404 {source="Europe PMC"} +xref: PMID:26684475 {source="Europe PMC"} +xref: Reaxys:1759179 {source="Reaxys"} +xref: Wikipedia:Glycocyamine +is_a: CHEBI:24439 ! guanidinoacetic acids +relationship: has_role CHEBI:50733 ! nutraceutical +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76969 ! bacterial metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: has_role CHEBI:86264 ! rat metabolite +relationship: is_conjugate_acid_of CHEBI:131444 ! guanidinoacetate +relationship: is_tautomer_of CHEBI:57742 ! guanidinoacetic acid zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7N3O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPMFZUMJYQTVII-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "117.108" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05383" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CNC(=N)N)(O)=O" xsd:string + [Term] id: CHEBI:16347 name: (R)-carnitine @@ -21319,6 +21635,60 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=O" xsd:string +[Term] +id: CHEBI:16530 +name: 3-methyl-2-oxobutanoic acid +namespace: chebi_ontology +alt_id: CHEBI:1584 +alt_id: CHEBI:20115 +alt_id: CHEBI:43714 +def: "A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid." [] +subset: 3_STAR +synonym: "2-Keto-3-methylbutyric acid" RELATED [KEGG_COMPOUND] +synonym: "2-Ketoisovaleric acid" RELATED [HMDB] +synonym: "2-Ketovaline" RELATED [KEGG_COMPOUND] +synonym: "2-Oxo-3-methylbutanoic acid" RELATED [HMDB] +synonym: "2-Oxo-3-methylbutyric acid" RELATED [HMDB] +synonym: "2-Oxoisovaleric acid" RELATED [HMDB] +synonym: "3-Methyl-2-oxobutanoate" RELATED [KEGG_COMPOUND] +synonym: "3-METHYL-2-OXOBUTANOIC ACID" EXACT [PDBeChem] +synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG_COMPOUND] +synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-Methyl-2-oxobutyric acid" RELATED [KEGG_COMPOUND] +synonym: "alpha-keto-isovaleric acid" RELATED [HMDB] +synonym: "alpha-Ketovaline" RELATED [KEGG_COMPOUND] +synonym: "alpha-oxo-beta-methylbutyricacid" RELATED [HMDB] +synonym: "alpha-oxoisovaleric acid" RELATED [HMDB] +synonym: "Dimethylpyruvic acid" RELATED [HMDB] +synonym: "Isopropylglyoxylic acid" RELATED [HMDB] +xref: CAS:759-05-7 {source="ChemIDplus"} +xref: CAS:759-05-7 {source="KEGG COMPOUND"} +xref: DrugBank:DB04074 +xref: HMDB:HMDB0000019 +xref: KEGG:C00141 +xref: KNApSAcK:C00007623 +xref: LIPID_MAPS_instance:LMFA01020274 {source="LIPID MAPS"} +xref: MetaCyc:2-KETO-ISOVALERATE +xref: PDBeChem:KIV +xref: PMID:17190852 {source="Europe PMC"} +xref: PMID:192504 {source="Europe PMC"} +xref: PMID:7021997 {source="Europe PMC"} +xref: Reaxys:1744951 {source="Reaxys"} +is_a: CHEBI:191197 ! branched-chain keto acid +is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid +relationship: has_functional_parent CHEBI:30772 ! butyric acid +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:11851 ! 3-methyl-2-oxobutanoate +relationship: is_tautomer_of CHEBI:132177 ! 2-hydroxy-3-methyl-2-butenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHKABHOOEWYVLI-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "116.11520" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(=O)C(O)=O" xsd:string + [Term] id: CHEBI:16541 name: protein polypeptide chain @@ -24077,6 +24447,70 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "143.118" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.03443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C[C@@H](CO/C=C\\*)OC(*)=O)*" xsd:string +[Term] +id: CHEBI:16750 +name: guanosine +namespace: chebi_ontology +alt_id: CHEBI:14375 +alt_id: CHEBI:24444 +alt_id: CHEBI:42840 +alt_id: CHEBI:42847 +alt_id: CHEBI:471737 +alt_id: CHEBI:5564 +def: "A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] +subset: 3_STAR +synonym: "2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one" RELATED [NIST_Chemistry_WebBook] +synonym: "2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one" RELATED [HMDB] +synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC] +synonym: "9-beta-D-ribofuranosyl-guanine" RELATED [HMDB] +synonym: "G" RELATED [ChEBI] +synonym: "Guanine riboside" RELATED [NIST_Chemistry_WebBook] +synonym: "Guanine-9-beta-D-ribofuranoside" RELATED [NIST_Chemistry_WebBook] +synonym: "Guanosin" RELATED [ChEBI] +synonym: "Guanosine" EXACT [KEGG_COMPOUND] +synonym: "guanosine" EXACT [UniProt] +synonym: "guanosine" EXACT IUPAC_NAME [IUPAC] +synonym: "Guo" RELATED [CBN] +xref: Beilstein:625911 {source="Beilstein"} +xref: CAS:118-00-3 {source="ChemIDplus"} +xref: CAS:118-00-3 {source="NIST Chemistry WebBook"} +xref: CAS:118-00-3 {source="KEGG COMPOUND"} +xref: DrugBank:DB02857 +xref: ECMDB:ECMDB00133 +xref: Gmelin:55323 {source="Gmelin"} +xref: HMDB:HMDB0000133 +xref: KEGG:C00387 +xref: KNApSAcK:C00019679 +xref: MetaCyc:GUANOSINE +xref: PDBeChem:GMP +xref: PMID:11434576 {source="Europe PMC"} +xref: PMID:15471343 {source="Europe PMC"} +xref: PMID:15920424 {source="Europe PMC"} +xref: PMID:17060520 {source="ChEMBL"} +xref: PMID:17202332 {source="Europe PMC"} +xref: PMID:18191898 {source="Europe PMC"} +xref: PMID:18549801 {source="Europe PMC"} +xref: PMID:21435378 {source="Europe PMC"} +xref: PMID:21500353 {source="Europe PMC"} +xref: PMID:21515778 {source="Europe PMC"} +xref: PMID:21671255 {source="Europe PMC"} +xref: PMID:21774919 {source="Europe PMC"} +xref: PMID:2559771 {source="Europe PMC"} +xref: Reaxys:625911 {source="Reaxys"} +xref: Wikipedia:Guanosine +xref: YMDB:YMDB00509 +is_a: CHEBI:142355 ! purines D-ribonucleoside +is_a: CHEBI:24458 ! guanosines +relationship: has_functional_parent CHEBI:16235 ! guanine +relationship: has_role CHEBI:78675 ! fundamental metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NYHBQMYGNKIUIF-UUOKFMHZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "283.24092" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "283.09167" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:16755 name: chenodeoxycholic acid @@ -26183,6 +26617,49 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "360.44402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.19367" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" xsd:string +[Term] +id: CHEBI:16964 +name: 5-hydroxymethyluracil +namespace: chebi_ontology +alt_id: CHEBI:12139 +alt_id: CHEBI:20591 +alt_id: CHEBI:2079 +alt_id: CHEBI:43267 +def: "A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position." [] +subset: 3_STAR +synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChemIDplus] +synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "5-(hydroxymethyl)uracil" RELATED [ChemIDplus] +synonym: "5-HYDROXYMETHYL URACIL" RELATED [PDBeChem] +synonym: "5-Hydroxymethyluracil" EXACT [KEGG_COMPOUND] +synonym: "5-hydroxymethyluracil" EXACT [UniProt] +xref: Beilstein:125482 {source="Beilstein"} +xref: CAS:4433-40-3 {source="ChemIDplus"} +xref: CAS:4433-40-3 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0000469 +xref: KEGG:C03088 +xref: MetaCyc:CPD-254 +xref: PDBeChem:HMU +xref: PMID:11275423 {source="Europe PMC"} +xref: PMID:12361800 {source="Europe PMC"} +xref: PMID:15649624 {source="Europe PMC"} +xref: PMID:1807452 {source="Europe PMC"} +xref: PMID:3904829 {source="Europe PMC"} +xref: PMID:9639392 {source="Europe PMC"} +xref: PMID:9671541 {source="Europe PMC"} +xref: Reaxys:125482 {source="Reaxys"} +is_a: CHEBI:15734 ! primary alcohol +is_a: CHEBI:38337 ! pyrimidone +relationship: has_functional_parent CHEBI:17568 ! uracil +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 "C5H6N2O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JDBGXEHEIRGOBU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "142.11282" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "142.03784" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1c[nH]c(=O)[nH]c1=O" xsd:string + [Term] id: CHEBI:16966 name: heteroglycan @@ -27024,6 +27501,84 @@ 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 "H2O(C8H13NO5)n" xsd:string +[Term] +id: CHEBI:17033 +name: biliverdin +namespace: chebi_ontology +alt_id: CHEBI:13901 +alt_id: CHEBI:13902 +alt_id: CHEBI:22875 +alt_id: CHEBI:3102 +alt_id: CHEBI:41124 +def: "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase." [] +subset: 3_STAR +synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" RELATED [JCBN] +synonym: "Biliverdin" EXACT [KEGG_COMPOUND] +synonym: "biliverdin" EXACT IUPAC_NAME [IUPAC] +synonym: "Biliverdin IX alpha" RELATED [KEGG_COMPOUND] +synonym: "Biliverdin IXalpha" RELATED [KEGG_COMPOUND] +synonym: "Biliverdine" RELATED [ChemIDplus] +synonym: "BILIVERDINE IX ALPHA" RELATED [PDBeChem] +xref: Beilstein:74351 {source="Beilstein"} +xref: CAS:114-25-0 {source="ChemIDplus"} +xref: CAS:114-25-0 {source="KEGG COMPOUND"} +xref: DrugBank:DB02073 +xref: HMDB:HMDB0001008 +xref: KEGG:C00500 +xref: PDBeChem:BLA +xref: PMID:14977878 {source="Europe PMC"} +xref: PMID:19617398 {source="Europe PMC"} +xref: Reaxys:74351 {source="Reaxys"} +xref: Wikipedia:Biliverdin +is_a: CHEBI:22869 ! bilins +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:57991 ! biliverdin(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H34N4O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QBUVFDKTZJNUPP-BBROENKCSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "582.64642" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "582.24783" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O" xsd:string + +[Term] +id: CHEBI:17044 +name: D-glucitol 6-phosphate +namespace: chebi_ontology +alt_id: CHEBI:13021 +alt_id: CHEBI:15094 +alt_id: CHEBI:21093 +alt_id: CHEBI:4247 +alt_id: CHEBI:45426 +alt_id: CHEBI:9202 +def: "The 6-O-phospho derivative of D-glucitol." [] +subset: 3_STAR +synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC] +synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Glucitol 6-phosphate" EXACT [KEGG_COMPOUND] +synonym: "D-Glucitol, 6-(dihydrogen phosphate)" RELATED [ChemIDplus] +synonym: "D-Sorbitol 6-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Sorbitol 6-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Sorbitol-6-phosphate" RELATED [ChemIDplus] +xref: Beilstein:1728363 {source="Beilstein"} +xref: CAS:20479-58-7 {source="ChemIDplus"} +xref: DrugBank:DB02548 +xref: KEGG:C01096 +is_a: CHEBI:26725 ! glucitol phosphate +is_a: CHEBI:35375 ! alditol 6-phosphate +relationship: has_functional_parent CHEBI:17924 ! D-glucitol +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:60084 ! D-glucitol 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GACTWZZMVMUKNG-SLPGGIOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "262.15166" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "262.04537" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" xsd:string + [Term] id: CHEBI:17051 name: fluoride @@ -27778,6 +28333,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "161.19894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "161.10519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC(O)CC([O-])=O" xsd:string +[Term] +id: CHEBI:17128 +name: adipate(2-) +namespace: chebi_ontology +alt_id: CHEBI:13744 +alt_id: CHEBI:22264 +def: "A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid." [] +subset: 3_STAR +synonym: "adipate dianion" RELATED [ChemIDplus] +synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI] +synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "hexanedioate" RELATED [UniProt] +synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus] +synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST_Chemistry_WebBook] +xref: Beilstein:3904826 {source="Beilstein"} +xref: CAS:764-65-8 {source="NIST Chemistry WebBook"} +xref: CAS:764-65-8 {source="ChemIDplus"} +xref: Gmelin:326743 {source="Gmelin"} +xref: MetaCyc:ADIPATE +xref: Reaxys:3904826 {source="Reaxys"} +xref: UM-BBD_compID:c0123 {source="UM-BBD"} +is_a: CHEBI:133291 ! saturated dicarboxylic acid dianion(2-) +relationship: has_role CHEBI:76967 ! human xenobiotic metabolite +relationship: is_conjugate_base_of CHEBI:30833 ! adipate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNLRTRBMVRJNCN-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "144.12532" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.04336" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCCCC([O-])=O" xsd:string + [Term] id: CHEBI:17134 name: octopamine @@ -28278,6 +28865,44 @@ synonym: "antiamoebic drugs" RELATED [ChEBI] synonym: "antiamoebics" RELATED [ChEBI] is_a: CHEBI:35442 ! antiparasitic agent +[Term] +id: CHEBI:17168 +name: 5alpha-cholest-7-en-3beta-ol +namespace: chebi_ontology +alt_id: CHEBI:12169 +alt_id: CHEBI:20643 +alt_id: CHEBI:2138 +def: "A cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3." [] +subset: 3_STAR +synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG_COMPOUND] +synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI] +synonym: "gamma-Cholesterol" RELATED [ChemIDplus] +synonym: "Lathosterol" RELATED [KEGG_COMPOUND] +synonym: "lathosterol" RELATED [UniProt] +xref: CAS:80-99-9 {source="KEGG COMPOUND"} +xref: CAS:80-99-9 {source="ChemIDplus"} +xref: HMDB:HMDB0001170 +xref: KEGG:C01189 +xref: KNApSAcK:C00023744 +xref: LIPID_MAPS_instance:LMST01010089 {source="LIPID MAPS"} +xref: PMID:12812989 {source="Europe PMC"} +xref: PMID:14511438 {source="Europe PMC"} +xref: Reaxys:3215566 {source="Reaxys"} +xref: Wikipedia:Lathosterol +is_a: CHEBI:131619 ! C27-steroid +is_a: CHEBI:138130 ! Delta(7)-sterol +is_a: CHEBI:35348 ! 3beta-sterol +is_a: CHEBI:50401 ! cholestanoid +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 "C27H46O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IZVFFXVYBHFIHY-SKCNUYALSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "386.65354" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.35487" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" xsd:string + [Term] id: CHEBI:17170 name: dimethylamine @@ -29363,6 +29988,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "120.11222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ncc2[nH]cnc2n1" xsd:string +[Term] +id: CHEBI:17261 +name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine +namespace: chebi_ontology +alt_id: CHEBI:11206 +alt_id: CHEBI:12641 +alt_id: CHEBI:19031 +alt_id: CHEBI:21835 +alt_id: CHEBI:691 +alt_id: CHEBI:7385 +def: "An N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component." [] +subset: 3_STAR +synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" RELATED [KEGG_COMPOUND] +synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" RELATED [ChemIDplus] +synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChemIDplus] +synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [JCBN] +synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChEBI] +synonym: "AADG" RELATED [ChemIDplus] +synonym: "beta-N-acetylglucosaminyl-L-asparagine" RELATED [JCBN] +synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC] +synonym: "N-Acetylglucosaminylasparagine" RELATED [ChemIDplus] +synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" RELATED [KEGG_COMPOUND] +synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" RELATED [KEGG_COMPOUND] +xref: CAS:2776-93-4 {source="ChemIDplus"} +xref: KEGG:C04540 +is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine +is_a: CHEBI:24273 ! glucosaminylamine +relationship: is_tautomer_of CHEBI:58080 ! N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H21N3O8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YTTRPBWEMMPYSW-HRRFRDKFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "335.31056" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.13286" 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]1NC(=O)C[C@H](N)C(O)=O" xsd:string + [Term] id: CHEBI:17263 name: estrone @@ -30938,6 +31599,47 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "226.22924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "226.09536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCc1[nH]cc(CCC(O)=O)c1CC(O)=O" xsd:string +[Term] +id: CHEBI:17385 +name: 3-(4-hydroxyphenyl)lactic acid +namespace: chebi_ontology +alt_id: CHEBI:1430 +alt_id: CHEBI:19600 +def: "A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] +subset: 3_STAR +synonym: "2-Hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG_COMPOUND] +synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" RELATED [ChemIDplus] +synonym: "4-Hydroxyphenyllactic acid" RELATED [ChemIDplus] +synonym: "beta-(4-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus] +synonym: "beta-(p-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus] +synonym: "DL-p-Hydroxyphenyllactic acid" RELATED [HMDB] +synonym: "p-Hydroxyphenyl lactic acid" RELATED [ChemIDplus] +xref: AGR:IND44688039 {source="Europe PMC"} +xref: Beilstein:2693719 {source="Beilstein"} +xref: CAS:306-23-0 {source="ChemIDplus"} +xref: HMDB:HMDB0000755 +xref: KEGG:C03672 +xref: MetaCyc:4-HYDROXYPHENYLLACTATE +xref: PMID:20226379 {source="Europe PMC"} +xref: PMID:22752168 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:8582432 {source="Europe PMC"} +xref: Reaxys:2693719 {source="Reaxys"} +is_a: CHEBI:33853 ! phenols +is_a: CHEBI:52618 ! 2-hydroxy carboxylic acid +relationship: has_functional_parent CHEBI:28358 ! rac-lactic acid +relationship: has_role CHEBI:76969 ! bacterial metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:36659 ! 3-(4-hydroxyphenyl)lactate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVGVDSSUAVXRDY-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "182.17330" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.05791" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(Cc1ccc(O)cc1)C(O)=O" xsd:string + [Term] id: CHEBI:17387 name: O-acylcarnitine @@ -33305,6 +34007,21 @@ 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:176718 +name: octadecatrienoylcarnitine +namespace: chebi_ontology +subset: 2_STAR +synonym: "3-octadeca-2,4,6-trienoyloxy-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [SUBMITTER] +is_a: CHEBI:17387 ! O-acylcarnitine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H43NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h15-20,23H,5-14,21-22H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CVNKAUPYXPTRFL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "421.622" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "421.31921" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C=CC=CC=CCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:17677 name: CTP @@ -33663,6 +34380,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "188.201" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.09228" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C" xsd:string +[Term] +id: CHEBI:176911 +name: fatty acylcarnitine +namespace: chebi_ontology +def: "Any O-acylcarnitine in which the acyl group is a fatty acid and the carnitine component has configuration undefined." [] +subset: 2_STAR +is_a: CHEBI:17387 ! O-acylcarnitine +is_a: CHEBI:61697 ! fatty acid derivative +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO4R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "188.201" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.09228" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C" xsd:string + [Term] id: CHEBI:17698 name: chloramphenicol @@ -33903,6 +34634,52 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string +[Term] +id: CHEBI:17724 +name: N,N-dimethylglycine +namespace: chebi_ontology +alt_id: CHEBI:12426 +alt_id: CHEBI:14173 +alt_id: CHEBI:21455 +alt_id: CHEBI:41993 +alt_id: CHEBI:7077 +def: "An N-methylglycine that is glycine carrying two N-methyl substituents." [] +subset: 3_STAR +synonym: "(dimethylamino)acetic acid" RELATED [IUPAC] +synonym: "2-(Dimethylamino)acetic acid" RELATED [HMDB] +synonym: "Dimethylglycine" RELATED [KEGG_COMPOUND] +synonym: "N,N-Dimethylaminoacetic acid" RELATED [HMDB] +synonym: "N,N-DIMETHYLGLYCINE" EXACT [PDBeChem] +synonym: "N,N-Dimethylglycine" EXACT [KEGG_COMPOUND] +synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC] +synonym: "N-Methylsarcosine" RELATED [HMDB] +xref: CAS:1118-68-9 {source="ChemIDplus"} +xref: CAS:1118-68-9 {source="KEGG COMPOUND"} +xref: DrugBank:DB02083 +xref: Gmelin:82215 {source="Gmelin"} +xref: HMDB:HMDB0000092 +xref: KEGG:C01026 +xref: MetaCyc:DIMETHYL-GLYCINE +xref: PDBeChem:DMG +xref: PMID:17190852 {source="Europe PMC"} +xref: PMID:21228267 {source="Europe PMC"} +xref: PMID:22418088 {source="Europe PMC"} +xref: PMID:22510294 {source="Europe PMC"} +xref: Reaxys:1700261 {source="Reaxys"} +is_a: CHEBI:21760 ! N-methyl-amino acid +is_a: CHEBI:21766 ! N-methylglycines +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: has_role CHEBI:83056 ! Daphnia magna metabolite +relationship: is_tautomer_of CHEBI:58251 ! N,N-dimethylglycine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFDGPVCHZBVARC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.11980" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.06333" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CC(O)=O" xsd:string + [Term] id: CHEBI:177257 name: Isoleucyl-Threonine @@ -33928,6 +34705,50 @@ subset: 3_STAR synonym: "organic tetracyclic compounds" RELATED [ChEBI] is_a: CHEBI:51958 ! organic polycyclic compound +[Term] +id: CHEBI:17737 +name: desmosterol +namespace: chebi_ontology +alt_id: CHEBI:14130 +alt_id: CHEBI:23646 +alt_id: CHEBI:4451 +def: "A cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol." [] +subset: 3_STAR +synonym: "24-Dehydrocholesterol" RELATED [KEGG_COMPOUND] +synonym: "3beta-cholesta-5,24-dien-3-ol" RELATED [NIST_Chemistry_WebBook] +synonym: "Cholesta-5,24-dien-3beta-ol" RELATED [KEGG_COMPOUND] +synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] +synonym: "Desmosterol" EXACT [KEGG_COMPOUND] +synonym: "desmosterol" EXACT [UniProt] +xref: CAS:313-04-2 {source="ChemIDplus"} +xref: CAS:313-04-2 {source="NIST Chemistry WebBook"} +xref: CAS:313-04-2 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0002719 +xref: KEGG:C01802 +xref: KNApSAcK:C00023743 +xref: LIPID_MAPS_instance:LMST01010016 {source="LIPID MAPS"} +xref: MetaCyc:DESMOSTEROL-CPD +xref: PMID:19115107 {source="Europe PMC"} +xref: PMID:23042211 {source="Europe PMC"} +xref: PMID:24095826 {source="Europe PMC"} +xref: PMID:24378747 {source="Europe PMC"} +xref: PMID:5432584 {source="Europe PMC"} +xref: Reaxys:2338693 {source="Reaxys"} +xref: Wikipedia:Desmosterol +is_a: CHEBI:131619 ! C27-steroid +is_a: CHEBI:1722 ! 3beta-hydroxy-Delta(5)-steroid +is_a: CHEBI:35348 ! 3beta-sterol +is_a: CHEBI:50401 ! cholestanoid +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 "C27H44O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVSXSVCZWQODGV-DPAQBDIFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "384.63766" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "384.33922" 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](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" xsd:string + [Term] id: CHEBI:17741 name: N,N-dimethylformamide @@ -39602,6 +40423,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "135.13998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)Cc1ccccc1" xsd:string +[Term] +id: CHEBI:184023 +name: Argininosuccinic acid +namespace: chebi_ontology +subset: 2_STAR +synonym: "(2S)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:16059 +xref: HMDB:HMDB0000052 +xref: KEGG:C03406 +xref: MetaCyc:L-ARGININO-SUCCINATE +is_a: CHEBI:22661 ! aspartic acid derivative +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18N4O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDZOASGQNOPSCU-WDSKDSINSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "290.276" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.12263" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H](N)CCC/N=C(/N[C@@H](CC(O)=O)C(O)=O)\\N" xsd:string + [Term] id: CHEBI:18405 name: pyridoxal 5'-phosphate @@ -40493,6 +41333,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "386.708" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.39125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)C)C)C)C4(C(CC3)CCCC4)C" xsd:string +[Term] +id: CHEBI:188923 +name: C29-steroid +namespace: chebi_ontology +subset: 2_STAR +synonym: "a C29-steroid" RELATED [UniProt] +xref: MetaCyc:C29-Steroids {source="SUBMITTER"} +xref: PMID:16460510 {source="SUBMITTER"} +is_a: CHEBI:35341 ! steroid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H52" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKBHKNPLNHLYHT-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "400.735" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.40690" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)CC)C)C)C4(C(CC3)CCCC4)C" xsd:string + [Term] id: CHEBI:18918 name: 1,3-dichloropropene @@ -41024,6 +41881,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "67.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cc[nH]c1" xsd:string +[Term] +id: CHEBI:192164 +name: 7-Dehydrocholesterol 5,6-oxide +namespace: chebi_ontology +subset: 2_STAR +synonym: "(1S,2R,5S,7S,9R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol" EXACT IUPAC_NAME [SUBMITTER] +xref: CAS:95841-71-7 {source="ChemIDplus"} +xref: Chemspider:111932 +xref: LIPID_MAPS_instance:LMST03020672 {source="LIPID MAPS"} +is_a: CHEBI:50401 ! cholestanoid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HQJPDAPYXZGRSF-RMXJHBPESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "400.647" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.33413" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1[C@@]23[C@@]([C@@]4(C([C@]5([C@@]([C@](CC5)([C@@H](CCCC(C)C)C)[H])(CC4)C)[H])=C[C@@]12[H])[H])(CC[C@H](O)C3)C" xsd:string + [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphate @@ -42965,6 +43840,13 @@ subset: 3_STAR synonym: "N-acylneuraminate" RELATED [ChEBI] is_a: CHEBI:25506 ! neuraminates +[Term] +id: CHEBI:21672 +name: N-amidino-amino acid +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:83821 ! amino acid derivative + [Term] id: CHEBI:21731 name: N-glycosyl compound @@ -43048,6 +43930,16 @@ def: "An N-alkylglycine that is sarcosine and derivatives of sarcosine arising b subset: 3_STAR is_a: CHEBI:66933 ! N-alkylglycine +[Term] +id: CHEBI:21836 +name: N(4)-glycosyl-L-asparagine +namespace: chebi_ontology +subset: 3_STAR +synonym: "N(4)-glycosyl-L-asparagines" RELATED [ChEBI] +is_a: CHEBI:35269 ! N-glycosyl amino acid +is_a: CHEBI:52987 ! L-asparagine derivative +is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid + [Term] id: CHEBI:21911 name: N(alpha)-methyl-L-histidines @@ -43056,6 +43948,16 @@ def: "A N-methyl-L-alpha-amino acid that is L-histidine in which at least one o subset: 3_STAR is_a: CHEBI:21752 ! N-methyl-L-alpha-amino acid +[Term] +id: CHEBI:21968 +name: O-phosphoamino acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "O-phosphoamino acids" RELATED [ChEBI] +is_a: CHEBI:25703 ! organic phosphate +is_a: CHEBI:26051 ! phosphoamino acid +is_a: CHEBI:37734 ! phosphoric ester + [Term] id: CHEBI:22025 name: S-2-chloroethylcysteine @@ -44033,6 +44935,25 @@ synonym: "arabinoside" EXACT [ChEBI] synonym: "arabinosides" RELATED [ChEBI] is_a: CHEBI:35312 ! pentoside +[Term] +id: CHEBI:22605 +name: arabinitol +namespace: chebi_ontology +def: "A pentitol that is the sugar alcohol produced by the reduction of arabinose or lyxose. It is found in serum or urine of human infected with Candida albicans." [] +subset: 3_STAR +synonym: "arabitol" RELATED [ChEBI] +xref: PMID:13525419 {source="Europe PMC"} +xref: PMID:16435225 {source="Europe PMC"} +xref: PMID:8204415 {source="Europe PMC"} +xref: Wikipedia:Arabitol +is_a: CHEBI:25899 ! pentitol +relationship: has_role CHEBI:76946 ! fungal 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 "C5H12O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "152.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.06847" xsd:string + [Term] id: CHEBI:22617 name: arginine derivative @@ -44171,6 +45092,15 @@ 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 "NC(CC(N)=O)C(O)=O" xsd:string +[Term] +id: CHEBI:22654 +name: asparagine derivative +namespace: chebi_ontology +def: "An amino acid derivative resulting from reaction of asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of asparagine by a heteroatom. The definition normally excludes peptides containing asparagine residues." [] +subset: 3_STAR +is_a: CHEBI:83821 ! amino acid derivative +relationship: has_functional_parent CHEBI:22653 ! asparagine + [Term] id: CHEBI:22658 name: aspartate family amino acid @@ -44526,6 +45456,22 @@ subset: 1_STAR is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:16958 ! beta-alanine +[Term] +id: CHEBI:228364 +name: NMR chemical shift reference compound +namespace: chebi_ontology +def: "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing." [] +subset: 3_STAR +synonym: "NMR chemical shift reference compounds" RELATED [ChEBI] +synonym: "NMR chemical shift standard" RELATED [ChEBI] +synonym: "NMR chemical shift standards" RELATED [ChEBI] +synonym: "NMR internal standard" RELATED [ChEBI] +synonym: "NMR internal standards" RELATED [ChEBI] +synonym: "NMR reference standard" RELATED [ChEBI] +synonym: "NMR reference standards" RELATED [ChEBI] +is_a: CHEBI:33232 ! application +is_a: CHEBI:51086 ! chemical role + [Term] id: CHEBI:22860 name: amino-acid betaine @@ -44557,6 +45503,13 @@ xref: KEGG:C01558 is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:38700 ! organic sodium salt +[Term] +id: CHEBI:22869 +name: bilins +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:25046 ! linear tetrapyrrole + [Term] id: CHEBI:22881 name: biopterins @@ -44812,6 +45765,20 @@ def: "A diol that is a butanediol or a derivative of a butanediol." [] subset: 3_STAR is_a: CHEBI:23824 ! diol +[Term] +id: CHEBI:229467 +name: D-hexose 6-phosphate(2-) +namespace: chebi_ontology +def: "A D-hexose phosphate(2-) that is the conjugate base of D-hexose 6-phosphate resulting from the deprotonation of the phosphate OH groups; Major microspecies at pH 7.3." [] +subset: 3_STAR +synonym: "D-hexose 6-phosphate" RELATED [UniProt] +is_a: CHEBI:140159 ! D-hexose phosphate(2-) +relationship: is_conjugate_base_of CHEBI:4195 ! D-hexose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01517" xsd:string + [Term] id: CHEBI:22951 name: butanone @@ -46226,6 +47193,14 @@ synonym: "deoxysugar" RELATED [ChEBI] synonym: "deoxysugars" RELATED [ChEBI] is_a: CHEBI:16646 ! carbohydrate +[Term] +id: CHEBI:23641 +name: deoxyuridine phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "deoxyuridine phosphates" RELATED [ChEBI] +is_a: CHEBI:25608 ! nucleoside phosphate + [Term] id: CHEBI:23643 name: depsipeptide @@ -47213,6 +48188,14 @@ def: "Any hexosamine that is glucose in which at least one of the hydroxy group subset: 3_STAR is_a: CHEBI:24586 ! hexosamine +[Term] +id: CHEBI:24273 +name: glucosaminylamine +namespace: chebi_ontology +def: "A member of the class of glucosamines that is 2-amino-2-deoxyglucose in which the anomeric hydroxy group has been replaced by an additional amino group." [] +subset: 3_STAR +is_a: CHEBI:24271 ! glucosamines + [Term] id: CHEBI:24278 name: glucoside @@ -47546,6 +48529,14 @@ def: "Any organonitrogen compound containing a carbamimidamido (guanidino) group subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound +[Term] +id: CHEBI:24439 +name: guanidinoacetic acids +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:21672 ! N-amidino-amino acid +is_a: CHEBI:24373 ! glycine derivative + [Term] id: CHEBI:24455 name: guanosine phosphate @@ -47916,6 +48907,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O2" xsd:strin property_value: http://purl.obolibrary.org/obo/chebi/mass "114.143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.06808" xsd:string +[Term] +id: CHEBI:24582 +name: hexitol phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "hexitol phosphate" EXACT [ChEBI] +synonym: "hexitol phosphates" RELATED [ChEBI] +is_a: CHEBI:22297 ! alditol phosphate +is_a: CHEBI:63430 ! hexitol derivative + [Term] id: CHEBI:24583 name: hexitol @@ -52360,6 +53361,7 @@ xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CHEBI:59698 ! phosphoric acids +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite @@ -54325,7 +55327,11 @@ name: sodium hydrogensulfite namespace: chebi_ontology def: "An inorganic sodium salt having hydrogensulfite as the counterion." [] subset: 3_STAR +synonym: "E 222" RELATED [ChEBI] +synonym: "E222" RELATED [ChEBI] +synonym: "hydrogen sulfite sodium" RELATED [ChEBI] synonym: "NaHSO3" RELATED [IUPAC] +synonym: "NaHSO3" RELATED [ChEBI] synonym: "Natriumbisulfit" RELATED [ChEBI] synonym: "Natriumhydrogensulfit" RELATED [ChEBI] synonym: "primaeres Natriumsulfit" RELATED [ChEBI] @@ -54334,18 +55340,31 @@ synonym: "sodium bisulfite" RELATED [ChemIDplus] synonym: "sodium bisulphite" RELATED [ChemIDplus] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC] +synonym: "sulfurous acid monosodium salt" RELATED [ChEBI] +synonym: "sulfurous acid sodium salt" RELATED [ChEBI] +synonym: "sulfurous acid, monosodium salt" RELATED [ChEBI] +synonym: "sulfurous acid, sodium salt (1:1)" RELATED [ChEBI] xref: AGR:IND605265115 {source="Europe PMC"} -xref: CAS:7631-90-5 {source="ChemIDplus"} +xref: CAS:7631-90-5 {source="NIST Chemistry WebBook"} +xref: DrugBank:DB14015 +xref: FooDB:FDB015420 xref: Gmelin:22395 {source="Gmelin"} +xref: KEGG:D02059 xref: PMID:27905861 {source="Europe PMC"} xref: PMID:30429859 {source="Europe PMC"} xref: PMID:32714086 {source="Europe PMC"} xref: PMID:32785935 {source="Europe PMC"} +xref: PMID:35114314 {source="Europe PMC"} +xref: PMID:36440381 {source="Europe PMC"} +xref: Wikipedia:Sodium_bisulfite is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:48857 ! sulfite salt relationship: has_part CHEBI:17137 ! hydrogensulfite relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50904 ! allergen +relationship: has_role CHEBI:63247 ! reducing agent +relationship: has_role CHEBI:77962 ! food antioxidant +relationship: has_role CHEBI:78006 ! food colour retention agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" xsd:string @@ -54419,6 +55438,15 @@ is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) +[Term] +id: CHEBI:26725 +name: glucitol phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "glucitol phosphates" RELATED [ChEBI] +synonym: "sorbitol phosphate" RELATED [ChEBI] +is_a: CHEBI:24582 ! hexitol phosphate + [Term] id: CHEBI:26735 name: substituted spermine @@ -54576,6 +55604,23 @@ xref: KEGG:C15507 is_a: CHEBI:25000 ! lactone is_a: CHEBI:35341 ! steroid +[Term] +id: CHEBI:26773 +name: stigmastane +namespace: chebi_ontology +subset: 3_STAR +synonym: "stigmastane" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:8170826 {source="Beilstein"} +xref: LIPID_MAPS_instance:LMST01040000 {source="LIPID MAPS"} +is_a: CHEBI:35508 ! steroid fundamental parent +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H52" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKBHKNPLNHLYHT-LWQAOISPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "400.72318" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.40690" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" xsd:string + [Term] id: CHEBI:26775 name: stilbene @@ -55227,6 +56272,13 @@ def: "Compounds containing at least one thiophene ring." [] subset: 3_STAR is_a: CHEBI:38106 ! organosulfur heterocyclic compound +[Term] +id: CHEBI:26977 +name: thiosulfate +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:37827 ! thiosulfuric acid derivative + [Term] id: CHEBI:26979 name: organic heterotricyclic compound @@ -56709,6 +57761,41 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "162.37830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.89694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C(Cl)(Cl)Cl" xsd:string +[Term] +id: CHEBI:27468 +name: 5,6-dihydrothymine +namespace: chebi_ontology +alt_id: CHEBI:1998 +alt_id: CHEBI:20510 +def: "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine." [] +subset: 3_STAR +synonym: "5,6-Dihydro-5-methyluracil" RELATED [KEGG_COMPOUND] +synonym: "5,6-Dihydrothymine" EXACT [KEGG_COMPOUND] +synonym: "5,6-dihydrothymine" EXACT [UniProt] +synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC] +synonym: "5-Methyl-5,6-dihydrouracil" RELATED [ChemIDplus] +synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "Dihydrothymine" RELATED [KEGG_COMPOUND] +xref: CAS:696-04-8 {source="ChemIDplus"} +xref: CAS:696-04-8 {source="KEGG COMPOUND"} +xref: KEGG:C00906 +xref: PMID:12798197 {source="Europe PMC"} +xref: PMID:20509700 {source="Europe PMC"} +xref: PMID:2669952 {source="Europe PMC"} +xref: Reaxys:81983 {source="Reaxys"} +is_a: CHEBI:38337 ! pyrimidone +relationship: has_functional_parent CHEBI:17821 ! thymine +relationship: has_role CHEBI:25212 ! metabolite +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 "C5H8N2O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBAKTGXDIBVZOO-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.12930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.05858" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1CNC(=O)NC1=O" xsd:string + [Term] id: CHEBI:27470 name: folic acid @@ -58110,6 +59197,65 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "222.24500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.98813" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Nc1nnc(s1)S(N)(=O)=O" xsd:string +[Term] +id: CHEBI:27693 +name: sitosterol +namespace: chebi_ontology +alt_id: CHEBI:26692 +alt_id: CHEBI:9170 +def: "A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3." [] +subset: 3_STAR +synonym: "(-)-beta-Sitosterol" RELATED [ChemIDplus] +synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [ChemIDplus] +synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [ChemIDplus] +synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [ChemIDplus] +synonym: "22,23-Dihydrostigmasterol" RELATED [ChemIDplus] +synonym: "24alpha-Ethylcholesterol" RELATED [ChemIDplus] +synonym: "alpha-Dihydrofucosterol" RELATED [ChemIDplus] +synonym: "Azuprostat" RELATED [ChemIDplus] +synonym: "beta-Sitosterin" RELATED [ChemIDplus] +synonym: "beta-Sitosterol" RELATED [KEGG_COMPOUND] +synonym: "Cupreol" RELATED [ChemIDplus] +synonym: "Nimbosterol" RELATED [ChemIDplus] +synonym: "Sitosterol" EXACT [KEGG_COMPOUND] +synonym: "sitosterol" EXACT [UniProt] +synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] +synonym: "Triastonal" RELATED [ChemIDplus] +xref: Beilstein:1916156 {source="Beilstein"} +xref: CAS:83-46-5 {source="ChemIDplus"} +xref: CAS:83-46-5 {source="NIST Chemistry WebBook"} +xref: Drug_Central:2451 {source="DrugCentral"} +xref: KEGG:C01753 +xref: KEGG:D08518 +xref: KNApSAcK:C00003672 +xref: KNApSAcK:C00023770 +xref: LIPID_MAPS_instance:LMST01040129 {source="LIPID MAPS"} +xref: PMID:20525330 {source="Europe PMC"} +xref: PMID:23199991 {source="Europe PMC"} +xref: PMID:23215694 {source="Europe PMC"} +xref: PMID:23250922 {source="Europe PMC"} +xref: PMID:23266618 {source="Europe PMC"} +xref: PMID:23516045 {source="Europe PMC"} +xref: PMID:23624268 {source="Europe PMC"} +is_a: CHEBI:131703 ! stigmastane sterol +is_a: CHEBI:1722 ! 3beta-hydroxy-Delta(5)-steroid +is_a: CHEBI:188923 ! C29-steroid +is_a: CHEBI:26125 ! phytosterols +is_a: CHEBI:35348 ! 3beta-sterol +relationship: has_parent_hydride CHEBI:26773 ! stigmastane +relationship: has_role CHEBI:22586 ! antioxidant +relationship: has_role CHEBI:35821 ! anticholesteremic drug +relationship: has_role CHEBI:52303 ! sterol methyltransferase inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76924 ! plant metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H50O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZJWDPNRJALLNS-VJSFXXLFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "414.70670" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.38617" 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](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" xsd:string + [Term] id: CHEBI:27698 name: vanadium atom @@ -59262,6 +60408,49 @@ 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:27891 +name: S-sulfo-L-cysteine +namespace: chebi_ontology +alt_id: CHEBI:22075 +alt_id: CHEBI:8974 +def: "An S-substituted L-cysteine where the S-substituent is specified as a sulfo group." [] +subset: 3_STAR +synonym: "3-(sulfosulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC] +synonym: "Cysteine-S-sulfate" RELATED [ChemIDplus] +synonym: "Cysteine-S-sulfonate" RELATED [ChemIDplus] +synonym: "Cysteinyl-S-sulfonate" RELATED [ChemIDplus] +synonym: "Cysteinyl-S-sulfonic acid" RELATED [ChemIDplus] +synonym: "L-Cysteine hydrogen sulfate" RELATED [ChemIDplus] +synonym: "L-cysteine S-sulfate" RELATED [ChEBI] +synonym: "S-Sulfo-L-cysteine" EXACT [KEGG_COMPOUND] +synonym: "S-Sulfocysteine" RELATED [ChemIDplus] +synonym: "S-sulfocysteine" RELATED [ChEBI] +synonym: "S-sulpho-L-cysteine" RELATED [ChEBI] +synonym: "S-Sulphocysteine" RELATED [ChemIDplus] +xref: CAS:1637-71-4 {source="ChemIDplus"} +xref: CAS:1637-71-4 {source="KEGG COMPOUND"} +xref: KEGG:C05824 +xref: PDBeChem:CSU +xref: PMID:20179139 {source="Europe PMC"} +xref: PMID:23392866 {source="Europe PMC"} +xref: PMID:23430915 {source="Europe PMC"} +xref: PMID:24285094 {source="Europe PMC"} +xref: PMID:962465 {source="Europe PMC"} +xref: Reaxys:1726832 {source="Reaxys"} +is_a: CHEBI:37996 ! organic thiosulfate +is_a: CHEBI:47910 ! S-substituted L-cysteine +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:62225 ! S-sulfo-L-cysteinate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO5S2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOKPBJYHPHHWAN-REOHCLBHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "201.22100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "200.97656" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CSS(O)(=O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:27897 name: tryptophan @@ -67571,6 +68760,7 @@ relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant +relationship: has_role CHEBI:78006 ! food colour retention agent relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:38290 ! L-ascorbate relationship: is_enantiomer_of CHEBI:51384 ! D-ascorbic acid @@ -68192,6 +69382,7 @@ xref: Gmelin:166 {source="Gmelin"} xref: KEGG:C16487 is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: is_conjugate_acid_of CHEBI:17051 ! fluoride relationship: is_conjugate_base_of CHEBI:50314 ! fluoronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -74243,6 +75434,81 @@ 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:30832 +name: adipic acid +namespace: chebi_ontology +alt_id: CHEBI:22268 +alt_id: CHEBI:2489 +def: "An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane." [] +subset: 3_STAR +synonym: "1,4-butanedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "1,6-hexanedioic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "Adipic acid" EXACT [KEGG_COMPOUND] +synonym: "adipic acid" EXACT [IUPAC] +synonym: "adipinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "Adipinsaeure" RELATED [ChEBI] +synonym: "E 355" RELATED [ChEBI] +synonym: "E-355" RELATED [ChEBI] +synonym: "E355" RELATED [ChEBI] +synonym: "hexanedioic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "INS No. 355" RELATED [ChEBI] +xref: Beilstein:1209788 {source="Beilstein"} +xref: CAS:124-04-9 {source="KEGG COMPOUND"} +xref: CAS:124-04-9 {source="ChemIDplus"} +xref: CAS:124-04-9 {source="NIST Chemistry WebBook"} +xref: Drug_Central:3474 {source="DrugCentral"} +xref: FAO/WHO_standards:174 +xref: Gmelin:3166 {source="Gmelin"} +xref: HMDB:HMDB0000448 +xref: KEGG:C06104 +xref: KEGG:D08839 +xref: KNApSAcK:C00001178 +xref: LIPID_MAPS_instance:LMFA01170048 {source="LIPID MAPS"} +xref: MetaCyc:ADIPATE +xref: PDBeChem:0L1 +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:24491734 {source="Europe PMC"} +xref: PMID:24895214 {source="Europe PMC"} +xref: Reaxys:1209788 {source="Reaxys"} +xref: Wikipedia:Adipic_acid +is_a: CHEBI:189840 ! dicarboxylic fatty acid +is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid +relationship: has_role CHEBI:64049 ! food acidity regulator +relationship: has_role CHEBI:76967 ! human xenobiotic metabolite +relationship: is_conjugate_acid_of CHEBI:30833 ! adipate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNLRTRBMVRJNCN-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14120" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.05791" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCCC(O)=O" xsd:string + +[Term] +id: CHEBI:30833 +name: adipate(1-) +namespace: chebi_ontology +def: "A dicarboxylic acid monoanion that is the conjugate base of adipic acid." [] +subset: 3_STAR +synonym: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "hexanedioic acid, conjugate base" RELATED [NIST_Chemistry_WebBook] +synonym: "hydrogen adipate" RELATED [ChEBI] +xref: Beilstein:3904589 {source="Beilstein"} +xref: Gmelin:326744 {source="Gmelin"} +xref: Reaxys:3904589 {source="Reaxys"} +is_a: CHEBI:35695 ! dicarboxylic acid monoanion +relationship: has_role CHEBI:76967 ! human xenobiotic metabolite +relationship: is_conjugate_acid_of CHEBI:17128 ! adipate(2-) +relationship: is_conjugate_base_of CHEBI:30832 ! adipic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNLRTRBMVRJNCN-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "145.13326" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.05063" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCCC([O-])=O" xsd:string + [Term] id: CHEBI:30835 name: 2-methylcitric acid @@ -80780,6 +82046,7 @@ xref: Gmelin:20502 {source="Gmelin"} xref: Wikipedia:Sodium_Acetate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:30089 ! acetate +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3NaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" xsd:string @@ -81115,6 +82382,7 @@ xref: CAS:7637-07-2 {source="ChemIDplus"} xref: CAS:7637-07-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1519 {source="Gmelin"} is_a: CHEBI:38901 ! boron fluoride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BF3/c2-1(3)4" xsd:string @@ -84985,10 +86253,17 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1NC(CC=N1)[C@@H]1 id: CHEBI:33710 name: alpha-amino-acid residue namespace: chebi_ontology +def: "An amino-acid residue derived from an alpha-amino acid." [] subset: 3_STAR synonym: "alpha-amino-acid residues" RELATED [ChEBI] +synonym: "an alpha-amino acid residue" RELATED [UniProt] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2NOR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "56.043" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "56.01364" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*-NC([*])C(-*)=O" xsd:string [Term] id: CHEBI:33712 @@ -89971,6 +91246,7 @@ xref: PMID:33459557 {source="Europe PMC"} xref: Wikipedia:Morpholine is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38785 ! morpholines +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: is_conjugate_base_of CHEBI:167868 ! morpholinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO" xsd:string @@ -92285,6 +93561,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "14.00670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*][N+]([*])([*])[*]" xsd:string +[Term] +id: CHEBI:35269 +name: N-glycosyl amino acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "N-glycosyl amino acid" EXACT [ChEBI] +synonym: "N-glycosyl amino acids" RELATED [ChEBI] +is_a: CHEBI:21731 ! N-glycosyl compound +is_a: CHEBI:35258 ! glyco-amino acid + [Term] id: CHEBI:35273 name: quaternary ammonium salt @@ -93095,6 +94381,18 @@ synonym: "LOS" RELATED [KEGG_COMPOUND] xref: KEGG:C19596 is_a: CHEBI:63563 ! oligosaccharide derivative +[Term] +id: CHEBI:35375 +name: alditol 6-phosphate +namespace: chebi_ontology +alt_id: CHEBI:22296 +alt_id: CHEBI:2557 +subset: 3_STAR +synonym: "Alditol 6-phosphate" EXACT [KEGG_COMPOUND] +synonym: "alditol 6-phosphates" RELATED [ChEBI] +xref: KEGG:C02810 +is_a: CHEBI:22297 ! alditol phosphate + [Term] id: CHEBI:35381 name: monosaccharide @@ -99508,6 +100806,37 @@ synonym: "tellurium coordination entity" EXACT [ChEBI] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:36562 ! main-group coordination entity +[Term] +id: CHEBI:36659 +name: 3-(4-hydroxyphenyl)lactate +namespace: chebi_ontology +alt_id: CHEBI:1117 +alt_id: CHEBI:11726 +alt_id: CHEBI:19598 +alt_id: CHEBI:19932 +alt_id: CHEBI:28403 +def: "A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid." [] +subset: 3_STAR +synonym: "2-Hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG_COMPOUND] +synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [UniProt] +synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG_COMPOUND] +synonym: "4-Hydroxyphenyllactate" RELATED [KEGG_COMPOUND] +synonym: "p-Hydroxyphenyllactate" RELATED [KEGG_COMPOUND] +xref: KEGG:C03672 +xref: MetaCyc:4-HYDROXYPHENYLLACTATE +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +is_a: CHEBI:58896 ! 2-hydroxy carboxylate +relationship: has_functional_parent CHEBI:24996 ! lactate +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17385 ! 3-(4-hydroxyphenyl)lactic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVGVDSSUAVXRDY-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "181.16540" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.05063" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(Cc1ccc(O)cc1)C([O-])=O" xsd:string + [Term] id: CHEBI:36660 name: elemental tellurium @@ -100262,6 +101591,7 @@ xref: Reaxys:1906908 {source="Reaxys"} is_a: CHEBI:46695 ! fluorohydrocarbon is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_functional_parent CHEBI:41550 ! fluoroform +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -101527,6 +102857,45 @@ subset: 3_STAR synonym: "nucleoside bisphosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate +[Term] +id: CHEBI:37127 +name: 3-methylbut-2-enoic acid +namespace: chebi_ontology +def: "A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3." [] +subset: 3_STAR +synonym: "3,3-Dimethylacrylic acid" RELATED [ChemIDplus] +synonym: "3-Methyl-2-butenoic acid" RELATED [ChemIDplus] +synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-Methylcrotonic acid" RELATED [ChemIDplus] +synonym: "beta,beta-Dimethacrylic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "beta,beta-Dimethylacrylic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "beta-Methylcrotonic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "SENECIC ACID" RELATED [NIST_Chemistry_WebBook] +synonym: "Senecioic acid" RELATED [ChemIDplus] +xref: AGR:IND44433137 {source="Europe PMC"} +xref: Beilstein:1720305 {source="Beilstein"} +xref: CAS:541-47-9 {source="ChemIDplus"} +xref: CAS:541-47-9 {source="NIST Chemistry WebBook"} +xref: LIPID_MAPS_instance:LMFA01020097 {source="LIPID MAPS"} +xref: Patent:CN101391948 +xref: Patent:WO2012025270 +xref: PMID:17200891 {source="Europe PMC"} +xref: PMID:5370660 {source="Europe PMC"} +xref: Reaxys:1720305 {source="Reaxys"} +is_a: CHEBI:25413 ! monounsaturated fatty acid +is_a: CHEBI:26666 ! short-chain fatty acid +is_a: CHEBI:62499 ! methyl-branched fatty acid +is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid +relationship: has_functional_parent CHEBI:17217 ! 2-butenoic acid +relationship: has_role CHEBI:76924 ! plant metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YYPNJNDODFVZLE-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "100.11582" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.05243" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CC(O)=O" xsd:string + [Term] id: CHEBI:37128 name: caesium molecular entity @@ -104011,6 +105380,37 @@ synonym: "STK24 inhibitor" RELATED [ChEBI] synonym: "STK24 inhibitors" RELATED [ChEBI] is_a: CHEBI:76812 ! EC 2.7.11.* (protein-serine/threonine kinase) inhibitor +[Term] +id: CHEBI:37712 +name: O-phosphoserine +namespace: chebi_ontology +alt_id: CHEBI:13037 +alt_id: CHEBI:26084 +def: "A serine derivative that is serine substituted at the oxygen atom by a phosphono group." [] +subset: 3_STAR +synonym: "2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC] +synonym: "DL-serine dihydrogen phosphate" RELATED [ChemIDplus] +synonym: "DL-serine, dihydrogen phosphate (ester)" RELATED [ChemIDplus] +synonym: "O-phosphonoserine" EXACT IUPAC_NAME [IUPAC] +synonym: "phosphoserine" RELATED [ChemIDplus] +xref: Beilstein:1726828 {source="Beilstein"} +xref: CAS:17885-08-4 {source="ChemIDplus"} +xref: HMDB:HMDB0001721 +xref: PMID:7693088 {source="Europe PMC"} +xref: Wikipedia:Phosphoserine +is_a: CHEBI:21968 ! O-phosphoamino acid +is_a: CHEBI:26649 ! serine derivative +is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:67032 ! O-phosphonatooxyserine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "185.07252" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.00892" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(COP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:37716 name: mixed diacylamine @@ -104327,6 +105727,14 @@ synonym: "sulfuric acid derivatives" RELATED [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:26836 ! sulfuric acid +[Term] +id: CHEBI:37827 +name: thiosulfuric acid derivative +namespace: chebi_ontology +subset: 3_STAR +synonym: "thiosulfuric acid derivatives" RELATED [ChEBI] +is_a: CHEBI:33424 ! sulfur oxoacid derivative + [Term] id: CHEBI:37830 name: pentane @@ -105058,6 +106466,13 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "31.974" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97391" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[32P]" xsd:string +[Term] +id: CHEBI:37996 +name: organic thiosulfate +namespace: chebi_ontology +subset: 3_STAR +is_a: CHEBI:26977 ! thiosulfate + [Term] id: CHEBI:37997 name: homopolymer macromolecule @@ -106891,6 +108306,7 @@ xref: Reaxys:741857 {source="Reaxys"} xref: Wikipedia:Acetonitrile is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:80291 ! aliphatic nitrile +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -112774,6 +114190,7 @@ xref: Reaxys:607236 {source="Reaxys"} xref: Wikipedia:Hexafluoroacetone is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:17087 ! ketone +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3F6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" xsd:string @@ -115606,6 +117023,7 @@ xref: KEGG:C02965 is_a: CHEBI:15965 ! D-hexose phosphate is_a: CHEBI:47877 ! hexose 6-phosphate relationship: has_functional_parent CHEBI:4194 ! D-hexose +relationship: is_conjugate_acid_of CHEBI:229467 ! D-hexose 6-phosphate(2-) [Term] id: CHEBI:41981 @@ -124526,6 +125944,7 @@ xref: Wikipedia:Trichlorofluoromethane is_a: CHEBI:134024 ! chlorofluorocarbon is_a: CHEBI:39279 ! halomethane relationship: has_role CHEBI:197449 ! NMR solvent +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -128847,6 +130266,19 @@ synonym: "oestrogens" RELATED [ChEBI] xref: Wikipedia:Estrogen is_a: CHEBI:50112 ! sex hormone +[Term] +id: CHEBI:50126 +name: tetrasaccharide +namespace: chebi_ontology +alt_id: CHEBI:26934 +alt_id: CHEBI:9503 +def: "An oligosaccharide comprising four monomeric monosaccharide units." [] +subset: 3_STAR +synonym: "Tetrasaccharide" EXACT [KEGG_COMPOUND] +synonym: "tetrasaccharides" RELATED [ChEBI] +xref: KEGG:C06768 +is_a: CHEBI:50699 ! oligosaccharide + [Term] id: CHEBI:50127 name: trifluoromethyl group @@ -133242,6 +134674,7 @@ xref: PMID:24060903 {source="Europe PMC"} xref: Reaxys:1236623 {source="Reaxys"} xref: Wikipedia:Fluorobenzene is_a: CHEBI:83575 ! monofluorobenzenes +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" xsd:string @@ -135307,6 +136740,14 @@ subset: 3_STAR synonym: "mitogens" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role +[Term] +id: CHEBI:52303 +name: sterol methyltransferase inhibitor +namespace: chebi_ontology +def: "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of sterol methyltransferase." [] +subset: 3_STAR +is_a: CHEBI:76871 ! EC 2.1.1.* (methyltransferases) inhibitor + [Term] id: CHEBI:52310 name: 1-NA-PP1 @@ -135799,6 +137240,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "286.15320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.03279" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O" xsd:string +[Term] +id: CHEBI:52618 +name: 2-hydroxy carboxylic acid +namespace: chebi_ontology +alt_id: CHEBI:1111 +alt_id: CHEBI:13592 +subset: 3_STAR +synonym: "2-Hydroxy carboxylate" RELATED [KEGG_COMPOUND] +synonym: "a 2-hydroxy carboxylic acid" RELATED [ChEBI] +xref: KEGG:C02929 +is_a: CHEBI:24669 ! hydroxy carboxylic acid +relationship: is_conjugate_acid_of CHEBI:58896 ! 2-hydroxy carboxylate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O3R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "75.04340" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.00822" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])C(O)=O" xsd:string + [Term] id: CHEBI:52625 name: inorganic hydroxy compound @@ -136270,6 +137729,16 @@ synonym: "aza-macrocycle" RELATED [SUBMITTER] synonym: "azamacrocycles" RELATED [ChEBI] is_a: CHEBI:51026 ! macrocycle +[Term] +id: CHEBI:52987 +name: L-asparagine derivative +namespace: chebi_ontology +def: "A proteinogenic amino acid derivative resulting from reaction of L-asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-asparagine by a heteroatom." [] +subset: 3_STAR +is_a: CHEBI:22654 ! asparagine derivative +is_a: CHEBI:83811 ! proteinogenic amino acid derivative +relationship: has_functional_parent CHEBI:17196 ! L-asparagine + [Term] id: CHEBI:52990 name: tin oxide @@ -136973,6 +138442,46 @@ synonym: "ionic polymer" RELATED [ChEBI] synonym: "polyionic macromolecule" RELATED [ChEBI] is_a: CHEBI:33839 ! macromolecule +[Term] +id: CHEBI:53487 +name: all-cis-docosa-7,10,13,16-tetraenoic acid +namespace: chebi_ontology +def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain." [] +subset: 3_STAR +synonym: "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "7,10,13,16-Docosatetraenoic acid" RELATED [KEGG_COMPOUND] +synonym: "7Z,10Z,13Z,16Z-docosatetraenoic acid" RELATED [LIPID_MAPS] +synonym: "Adrenic acid" RELATED [KEGG_COMPOUND] +synonym: "adrenic acid" RELATED [SUBMITTER] +synonym: "all-cis-7,10,13,16-docosatetraenoic acid" RELATED [ChEBI] +synonym: "cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure" RELATED [ChEBI] +xref: Beilstein:1914611 {source="Beilstein"} +xref: CAS:28874-58-0 {source="ChemIDplus"} +xref: CAS:28874-58-0 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0002226 +xref: KEGG:C16527 +xref: LIPID_MAPS_instance:LMFA01030178 {source="LIPID MAPS"} +xref: PMID:11971947 {source="Europe PMC"} +xref: PMID:1532827 {source="Europe PMC"} +xref: PMID:17291553 {source="Europe PMC"} +xref: PMID:2538146 {source="Europe PMC"} +xref: PMID:3021726 {source="Europe PMC"} +xref: Reaxys:1914611 {source="Reaxys"} +xref: Wikipedia:Adrenic_acid +is_a: CHEBI:36009 ! omega-6 fatty acid +is_a: CHEBI:61205 ! docosatetraenoic acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: is_conjugate_acid_of CHEBI:77225 ! all-cis-docosa-7,10,13,16-tetraenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H36O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWSWSIQAPQLDBP-DOFZRALJSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "332.521" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.27153" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=C\\C/C=C\\C/C=C\\CCCCCC(O)=O)\\C/C=C\\CCCCC" xsd:string + [Term] id: CHEBI:53505 name: 2-methoxypropane @@ -139539,6 +141048,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "60.11820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.08078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[NH3+]" xsd:string +[Term] +id: CHEBI:57499 +name: 2-oxoadipate(2-) +namespace: chebi_ontology +def: "Dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups." [] +subset: 3_STAR +synonym: "2-keto-adipate" RELATED [MetaCyc] +synonym: "2-ketoadipate" RELATED [MetaCyc] +synonym: "2-oxoadipate" RELATED [UniProt] +synonym: "2-oxohexanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "2-oxohexanedioic acid dianion" RELATED [ChEBI] +synonym: "alpha-ketoadipate" RELATED [MetaCyc] +xref: MetaCyc:2K-ADIPATE +is_a: CHEBI:133294 ! oxo dicarboxylic acid dianion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15753 ! 2-oxoadipic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FGSBNBBHOZHUBO-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "158.10880" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "158.02262" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCCC(=O)C([O-])=O" xsd:string + [Term] id: CHEBI:57504 name: L-dopa zwitterion @@ -140193,6 +141727,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "224.06220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.97220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" xsd:string +[Term] +id: CHEBI:57742 +name: guanidinoacetic acid zwitterion +namespace: chebi_ontology +def: "Zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2-{[amino(iminiumyl)methyl]amino}acetate" EXACT IUPAC_NAME [IUPAC] +synonym: "guanidinoacetate" RELATED [UniProt] +is_a: CHEBI:27369 ! zwitterion +relationship: is_tautomer_of CHEBI:16344 ! guanidinoacetic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7N3O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPMFZUMJYQTVII-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "117.10660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05383" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCC([O-])=O" xsd:string + [Term] id: CHEBI:57743 name: L-citrulline zwitterion @@ -141193,6 +142745,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "145.15640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)CCCC([NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:57991 +name: biliverdin(2-) +namespace: chebi_ontology +def: "Dicarboxylate anion of biliverdin; major species at pH 7.3." [] +subset: 3_STAR +synonym: "biliverdin dianion" RELATED [ChEBI] +synonym: "biliverdin IXalpha" RELATED [UniProt] +is_a: CHEBI:28965 ! dicarboxylic acid dianion +is_a: CHEBI:59252 ! linear tetrapyrrole anion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17033 ! biliverdin +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H32N4O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QBUVFDKTZJNUPP-BBROENKCSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "580.642" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.23328" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(/C=C/2\\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\\N=C(/C=C/4\\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C" xsd:string + [Term] id: CHEBI:58000 name: D-glutamine zwitterion @@ -141541,6 +143113,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00219" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#[O+]" xsd:string +[Term] +id: CHEBI:58080 +name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion +namespace: chebi_ontology +def: "Zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC] +synonym: "N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine" RELATED [UniProt] +is_a: CHEBI:35238 ! amino acid zwitterion +relationship: is_tautomer_of CHEBI:17261 ! N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H21N3O8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YTTRPBWEMMPYSW-HRRFRDKFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "335.31040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.13286" 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]1NC(=O)C[C@H]([NH3+])C([O-])=O" xsd:string + [Term] id: CHEBI:58092 name: N-phosphocreatinate(2-) @@ -142003,6 +143593,26 @@ 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:58251 +name: N,N-dimethylglycine zwitterion +namespace: chebi_ontology +def: "An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(dimethylammonio)acetate" RELATED [IUPAC] +synonym: "(dimethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC] +synonym: "N,N-dimethylglycine" RELATED [UniProt] +xref: MetaCyc:DIMETHYL-GLYCINE +is_a: CHEBI:35238 ! amino acid zwitterion +relationship: is_tautomer_of CHEBI:17724 ! N,N-dimethylglycine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFDGPVCHZBVARC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.11980" 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[NH+](C)CC([O-])=O" xsd:string + [Term] id: CHEBI:5827 name: hymexazol @@ -143334,6 +144944,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "816.544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "816.08665" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" xsd:string +[Term] +id: CHEBI:58896 +name: 2-hydroxy carboxylate +namespace: chebi_ontology +def: "The conjugate base of a 2-hydroxy carboxylic acid." [] +subset: 3_STAR +synonym: "a 2-hydroxy carboxylate" RELATED [UniProt] +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:52618 ! 2-hydroxy carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O3R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "74.03550" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.00039" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])C([O-])=O" xsd:string + [Term] id: CHEBI:58906 name: sphingosine-1-phosphocholine(1+) @@ -144252,6 +145877,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "346.38100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.08670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" xsd:string +[Term] +id: CHEBI:59412 +name: amino tetrasaccharide +namespace: chebi_ontology +def: "A tetrasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] +subset: 3_STAR +synonym: "amino tetrasaccharides" RELATED [ChEBI] +is_a: CHEBI:22483 ! amino oligosaccharide +is_a: CHEBI:63567 ! tetrasaccharide derivative + [Term] id: CHEBI:59414 name: muramyl dipeptide @@ -145805,6 +147440,27 @@ subset: 3_STAR synonym: "vinca alkaloid cations" RELATED [ChEBI] is_a: CHEBI:35274 ! ammonium ion derivative +[Term] +id: CHEBI:60084 +name: D-glucitol 6-phosphate(2-) +namespace: chebi_ontology +def: "Dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "6-O-phosphonato-D-glucitol" EXACT IUPAC_NAME [IUPAC] +synonym: "D-glucitol 6-phosphate" RELATED [IUPAC] +synonym: "D-glucitol 6-phosphate dianion" RELATED [ChEBI] +synonym: "D-sorbitol 6-phosphate" RELATED [UniProt] +xref: Beilstein:5566995 {source="Beilstein"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_base_of CHEBI:17044 ! D-glucitol 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GACTWZZMVMUKNG-SLPGGIOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.03082" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:60119 name: sphingosine 1-phosphate(1-) @@ -147872,6 +149528,21 @@ 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:61205 +name: docosatetraenoic acid +namespace: chebi_ontology +def: "Any straight-chain, C22 fatty acid having four C=C double bonds." [] +subset: 3_STAR +synonym: "22:4" RELATED [ChEBI] +synonym: "C22:4" RELATED [ChEBI] +synonym: "docosatetraenoic acids" RELATED [ChEBI] +xref: Reaxys:13420898 {source="Reaxys"} +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:26208 ! polyunsaturated fatty acid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:78069 ! docosatetraenoate + [Term] id: CHEBI:6121 name: ketamine @@ -148091,8 +149762,8 @@ name: icosapentaenoate namespace: chebi_ontology def: "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds." [] subset: 3_STAR -synonym: "eicosapentaenoate" RELATED [ChEBI] synonym: "eicosapentaenoate" RELATED [UniProt] +synonym: "eicosapentaenoate" RELATED [ChEBI] is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion @@ -148689,6 +150360,42 @@ xref: Wikipedia:Triterpenoid_saponin is_a: CHEBI:26605 ! saponin is_a: CHEBI:61777 ! terpene glycoside +[Term] +id: CHEBI:61793 +name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc +namespace: chebi_ontology +alt_id: CHEBI:140914 +def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position." [] +subset: 3_STAR +synonym: "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1" RELATED [KEGG_GLYCAN] +synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] +synonym: "CA19-9" RELATED [KEGG_GLYCAN] +synonym: "CA19-9 antigen" RELATED [SUBMITTER] +synonym: "carbohydrate antigen 19-9" RELATED [ChEBI] +synonym: "NeuAcalpha2,3Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI] +synonym: "R-alpha-D-Gal-beta1,3-alpha-D-GlcNAc-(alpha1,4-Fuc)-beta1,3-D-Gal-alpha2,3-Neu5Ac" RELATED [SUBMITTER] +synonym: "sialyl Lewis A" RELATED [ChEBI] +synonym: "sialyl Lewis a antigen" RELATED [KEGG_GLYCAN] +synonym: "sialyl-Lewis(A)" RELATED [ChEBI] +synonym: "sLeA" RELATED [SUBMITTER] +synonym: "WURCS=2.0/4,4,3/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4/a3-b1_a4-d1_b3-c2" RELATED [GlyTouCan] +xref: GlyGen:G81971FM +xref: GlyTouCan:G81971FM +xref: KEGG:G00257 +xref: PMID:15697247 {source="Europe PMC"} +xref: PMID:16133831 {source="Europe PMC"} +xref: Wikipedia:CA19-9 +is_a: CHEBI:22485 ! glucosamine oligosaccharide +is_a: CHEBI:59412 ! amino tetrasaccharide +relationship: has_role CHEBI:144829 ! tumour antigen +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H52N2O23" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBSNXOHQOTUENA-KRAHZTDDSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "820.74420" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "820.29609" 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](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:61870 name: monounsaturated fatty aldehyde @@ -149110,6 +150817,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "211.23920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.08659" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[n+]1c2ccccc2nc2c(O)cccc12" xsd:string +[Term] +id: CHEBI:62225 +name: S-sulfo-L-cysteinate(1-) +namespace: chebi_ontology +def: "An alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3." [] +subset: 3_STAR +synonym: "(2R)-2-ammonio-3-(sulfonatosulfanyl)propanoate" RELATED [IUPAC] +synonym: "(2R)-2-azaniumyl-3-(sulfonatosulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-2-amino-3-(sulfothio)propanoate" RELATED [SUBMITTER] +synonym: "cytosine S-sulfate" RELATED [ChEBI] +synonym: "S-sulfo-L-cysteinate" RELATED [ChEBI] +synonym: "S-sulfo-L-cysteinate anion" RELATED [ChEBI] +synonym: "S-sulfo-L-cysteine" RELATED [UniProt] +synonym: "S-sulfo-L-cysteine(1-)" RELATED [ChEBI] +xref: MetaCyc:SULFO-CYSTEINE +is_a: CHEBI:33558 ! alpha-amino-acid anion +relationship: is_conjugate_base_of CHEBI:27891 ! S-sulfo-L-cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO5S2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOKPBJYHPHHWAN-REOHCLBHSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "200.21300" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.96929" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O" xsd:string + [Term] id: CHEBI:62237 name: cardiolipin(2-) @@ -150718,6 +152450,16 @@ synonym: "alditol derivatives" RELATED [ChEBI] is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:17522 ! alditol +[Term] +id: CHEBI:63430 +name: hexitol derivative +namespace: chebi_ontology +def: "An alditol derivative that is formally obtained from a hexitol." [] +subset: 3_STAR +synonym: "hexitol derivatives" RELATED [ChEBI] +is_a: CHEBI:63423 ! alditol derivative +relationship: has_functional_parent CHEBI:24583 ! hexitol + [Term] id: CHEBI:63436 name: carbohydrate acid derivative @@ -150926,6 +152668,16 @@ is_a: CHEBI:167559 ! glycan is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:50699 ! oligosaccharide +[Term] +id: CHEBI:63567 +name: tetrasaccharide derivative +namespace: chebi_ontology +def: "An oligosaccharide derivative that is formally obtained from a tetrasaccharide." [] +subset: 3_STAR +synonym: "tetrasaccharide derivatives" RELATED [ChEBI] +is_a: CHEBI:63563 ! oligosaccharide derivative +relationship: has_functional_parent CHEBI:50126 ! tetrasaccharide + [Term] id: CHEBI:63571 name: trisaccharide derivative @@ -156875,6 +158627,25 @@ synonym: "tetrahydrofolates" RELATED [ChEBI] is_a: CHEBI:67011 ! folates relationship: is_conjugate_base_of CHEBI:26907 ! tetrahydrofolic acid +[Term] +id: CHEBI:67032 +name: O-phosphonatooxyserine(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group." [] +subset: 3_STAR +synonym: "2-ammonio-3-(phosphonatooxy)propanoate" RELATED [IUPAC] +synonym: "2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phosphonatooxyserine" RELATED [ChEBI] +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_base_of CHEBI:37712 ! O-phosphoserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.05660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99437" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(COP([O-])([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:67040 name: S-adenosyl-L-methioninate @@ -160894,6 +162665,31 @@ xref: Wikipedia:Rotenoids is_a: CHEBI:72544 ! flavonoids is_a: CHEBI:72579 ! tetrahydrochromenochromene +[Term] +id: CHEBI:71550 +name: lathosterone +namespace: chebi_ontology +def: "A cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group." [] +subset: 3_STAR +synonym: "(5-alpha)-Cholest-7-en-3-one" RELATED [ChemIDplus] +synonym: "(5alpha)-cholest-7-en-3-one" RELATED [ChEBI] +synonym: "5alpha-cholest-7-en-3-one" EXACT IUPAC_NAME [IUPAC] +synonym: "5alpha-cholest-7-en-3-one" RELATED [UniProt] +xref: CAS:15459-85-5 {source="ChemIDplus"} +xref: Patent:US2007219173 +xref: PMID:16529801 {source="SUBMITTER"} +xref: PMID:20178781 {source="SUBMITTER"} +xref: Reaxys:3217975 {source="Reaxys"} +is_a: CHEBI:50401 ! cholestanoid +is_a: CHEBI:71598 ! 3-oxo Delta(7)-steroid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FLRPNSKUGCVRRB-IINKENNYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "384.63770" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "384.33922" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" xsd:string + [Term] id: CHEBI:71563 name: all-cis-8,11,14,17-icosatetraenoate @@ -160925,6 +162721,17 @@ 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:71598 +name: 3-oxo Delta(7)-steroid +namespace: chebi_ontology +def: "Any 3-oxo steroid which also contains a double bond between positions 7 and 8." [] +subset: 3_STAR +synonym: "3-keto Delta(7)-steroid" RELATED [ChEBI] +synonym: "3-keto Delta(7)-steroids" RELATED [ChEBI] +synonym: "3-oxo Delta(7)-steroids" RELATED [ChEBI] +is_a: CHEBI:47788 ! 3-oxo steroid + [Term] id: CHEBI:71629 name: nisin @@ -161168,6 +162975,7 @@ synonym: "PE 36:4" RELATED [SUBMITTER] synonym: "PE(36:4)" RELATED [SUBMITTER] synonym: "phosphatidylethanolamine(36:4)" RELATED [SUBMITTER] is_a: CHEBI:64612 ! 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion +relationship: is_tautomer_of CHEBI:134271 ! phosphatidylethanolamine 36:4 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H74NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "740.003" xsd:string @@ -162533,6 +164341,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "678.16650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "677.66860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC" xsd:string +[Term] +id: CHEBI:73018 +name: tiglylglycine +namespace: chebi_ontology +def: "An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group." [] +subset: 3_STAR +synonym: "N-[(2E)-2-methylbut-2-enoyl]glycine" EXACT IUPAC_NAME [IUPAC] +synonym: "N-Tiglylglycine" RELATED [HMDB] +xref: CAS:35842-45-6 {source="ChemIDplus"} +xref: HMDB:HMDB0000959 +xref: Reaxys:2206218 {source="Reaxys"} +is_a: CHEBI:16180 ! N-acylglycine +relationship: has_functional_parent CHEBI:15428 ! glycine +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 "C7H11NO3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRUSVQOKJIDBLP-HWKANZROSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "157.16710" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.07389" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C=C(/C)C(=O)NCC(O)=O" xsd:string + [Term] id: CHEBI:73080 name: hemiaminal @@ -165792,6 +167622,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "452.567" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "452.30842" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O" xsd:string +[Term] +id: CHEBI:7563 +name: N-nicotinoylglycine +namespace: chebi_ontology +def: "An N-acylglycine having nicotinoyl as the acyl substituent." [] +subset: 3_STAR +synonym: "N-(Pyridin-3-ylcarbonyl)glycine" RELATED [ChemIDplus] +synonym: "N-Nicotinylglycine" RELATED [ChemIDplus] +synonym: "Nicotinoylglycine" RELATED [ChemIDplus] +synonym: "Nicotinurate" RELATED [KEGG_COMPOUND] +synonym: "Nicotinuric acid" RELATED [KEGG_COMPOUND] +synonym: "Nicotinylglycine" RELATED [KEGG_COMPOUND] +xref: Beilstein:8859 {source="Beilstein"} +xref: CAS:583-08-4 {source="ChemIDplus"} +xref: CAS:583-08-4 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0003269 +xref: KEGG:C05380 +xref: PMID:14745162 {source="Europe PMC"} +xref: PMID:15620531 {source="Europe PMC"} +xref: PMID:16193536 {source="Europe PMC"} +xref: PMID:20853461 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:3243933 {source="Europe PMC"} +xref: PMID:699281 {source="Europe PMC"} +xref: PMID:7866544 {source="Europe PMC"} +xref: Reaxys:8859 {source="Reaxys"} +is_a: CHEBI:16180 ! N-acylglycine +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 "C8H8N2O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZBSGKPYXQINNGF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.16070" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.05349" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CNC(=O)c1cccnc1" xsd:string + [Term] id: CHEBI:7565 name: nifedipine @@ -170476,6 +172342,29 @@ 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:77225 +name: all-cis-docosa-7,10,13,16-tetraenoate +namespace: chebi_ontology +def: "A polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(7Z,10Z,13Z,16Z)-docosatetraenoate" RELATED [UniProt] +synonym: "adrenate" RELATED [ChEBI] +synonym: "C22:4(omega-6)(1-)" RELATED [SUBMITTER] +is_a: CHEBI:149498 ! (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:76567 ! polyunsaturated fatty acid anion +is_a: CHEBI:78069 ! docosatetraenoate +relationship: is_conjugate_base_of CHEBI:53487 ! all-cis-docosa-7,10,13,16-tetraenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWSWSIQAPQLDBP-DOFZRALJSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "331.513" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.26425" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=C\\C/C=C\\C/C=C\\CCCCCC([O-])=O)\\C/C=C\\CCCCC" xsd:string + [Term] id: CHEBI:77255 name: EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor @@ -171368,6 +173257,7 @@ xref: Reaxys:1698205 {source="Reaxys"} xref: Wikipedia:Nitromethane is_a: CHEBI:133972 ! primary nitroalkane is_a: CHEBI:134179 ! volatile organic compound +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:77703 ! EC 4.3.1.3 (histidine ammonia-lyase) inhibitor @@ -172230,6 +174120,22 @@ synonym: "food bleaching agents" RELATED [ChEBI] is_a: CHEBI:132717 ! bleaching agent is_a: CHEBI:64047 ! food additive +[Term] +id: CHEBI:78006 +name: food colour retention agent +namespace: chebi_ontology +def: "A food additive that intensifies, retains or stabilises the colour of a food." [] +subset: 3_STAR +synonym: "color retention agent" RELATED [ChEBI] +synonym: "color retention agents" RELATED [ChEBI] +synonym: "colour retention agent" RELATED [ChEBI] +synonym: "colour retention agents" RELATED [ChEBI] +synonym: "food color retention agent" RELATED [ChEBI] +synonym: "food color retention agents" RELATED [ChEBI] +synonym: "food colour retention agents" RELATED [ChEBI] +xref: Wikipedia:Colour_retention_agent +is_a: CHEBI:64047 ! food additive + [Term] id: CHEBI:78016 name: food gelling agent @@ -172340,6 +174246,21 @@ 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:78069 +name: docosatetraenoate +namespace: chebi_ontology +def: "A polyunsaturated fatty acid anion that is the conjugate base of docosatetraenoic 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:61205 ! docosatetraenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "331.5121" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.26371" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:78072 name: icosatrienoate @@ -187305,6 +189226,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "770.114022" xsd:strin 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:86065 +name: O-dodecenoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine in which the acyl group specified is dodecenoyl." [] +subset: 3_STAR +synonym: "dodecenoylcarnitine" RELATED [ChEBI] +synonym: "dodecenoylcarnitines" RELATED [ChEBI] +synonym: "O-dodecenoylcarnitines" RELATED [ChEBI] +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_functional_parent CHEBI:23867 ! dodecenoic 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 "C19H35NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "341.48550" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "341.25661" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O" xsd:string + [Term] id: CHEBI:86139 name: N-methyl-L-alpha-amino acid zwitterion @@ -189554,6 +191493,48 @@ xref: CAS:9009-86-3 {source="KEGG COMPOUND"} xref: KEGG:C01362 is_a: CHEBI:50860 ! organic molecular entity +[Term] +id: CHEBI:88539 +name: Pyridinoline +namespace: chebi_ontology +subset: 2_STAR +synonym: "(+)-pyridinoline" RELATED [HMDB] +synonym: "1-(2S)-(+)-Pyridinoline" RELATED [HMDB] +synonym: "4-((2S)-2-Amino-2-carboxyethyl)-1-((2R,5S)-5-amino-5-carboxy-2-hydroxypentyl)-3-((3S)-3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt" RELATED [HMDB] +synonym: "4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(2R,5S)-5-amino-5-carboxylato-2-hydroxypentyl]-5-hydroxypyridin-1-ium" RELATED [HMDB] +synonym: "Hydroxylysylpyridinoline" RELATED [HMDB] +xref: CAS:63800-01-1 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0000851 +xref: PMID:10066644 {source="Europe PMC"} +xref: PMID:10220833 {source="Europe PMC"} +xref: PMID:10441478 {source="Europe PMC"} +xref: PMID:10505220 {source="Europe PMC"} +xref: PMID:11678886 {source="Europe PMC"} +xref: PMID:11869072 {source="Europe PMC"} +xref: PMID:12372096 {source="Europe PMC"} +xref: PMID:12600412 {source="Europe PMC"} +xref: PMID:12814623 {source="Europe PMC"} +xref: PMID:15338487 {source="Europe PMC"} +xref: PMID:15955452 {source="Europe PMC"} +xref: PMID:15978265 {source="Europe PMC"} +xref: PMID:641035 {source="Europe PMC"} +xref: PMID:6879435 {source="Europe PMC"} +xref: PMID:7510346 {source="Europe PMC"} +xref: PMID:8185700 {source="Europe PMC"} +xref: PMID:8268758 {source="Europe PMC"} +xref: PMID:9316552 {source="Europe PMC"} +xref: PMID:9766899 {source="Europe PMC"} +is_a: CHEBI:35352 ! organonitrogen compound +is_a: CHEBI:36963 ! organooxygen compound +relationship: has_functional_parent CHEBI:33704 ! alpha-amino acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28N4O8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCYXYLLJXMAEMT-SAXRGWBVSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "428.438" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "428.19071" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H](C[N+]=1C=C(C(C[C@H](N)C(O)=O)=C(O)C1)CC[C@H](N)C(O)=O)CC[C@H](N)C([O-])=O" xsd:string + [Term] id: CHEBI:88542 name: Butylparaben @@ -189969,6 +191950,49 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "114.186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(CCC)CCC" xsd:string +[Term] +id: CHEBI:89510 +name: Deoxypyridinoline +namespace: chebi_ontology +subset: 2_STAR +synonym: "4-(2-Amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt stereoisomer" RELATED [HMDB] +synonym: "4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxylatopropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium" RELATED [HMDB] +synonym: "Deoxipyridinoline" RELATED [HMDB] +synonym: "Deoxy-pyridinoline" RELATED [HMDB] +synonym: "Deoxypiridinoline" RELATED [HMDB] +synonym: "Deoxypirydynoline" RELATED [HMDB] +synonym: "Deoxypyridinolone" RELATED [HMDB] +synonym: "Deoxypyridoline" RELATED [HMDB] +synonym: "Desoxypyridinoline" RELATED [HMDB] +synonym: "Lysylpyridinoline" RELATED [HMDB] +synonym: "N-(5-Amino-5-carboxypentyl)-3-hydroxy-4-(2-amino-2-carboxyethyl)-5-(3-amino-3-carboxypropyl)pyridine" RELATED [HMDB] +xref: CAS:83462-55-9 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0000569 +xref: PMID:10982756 {source="Europe PMC"} +xref: PMID:11805003 {source="Europe PMC"} +xref: PMID:12488435 {source="Europe PMC"} +xref: PMID:12595629 {source="Europe PMC"} +xref: PMID:15225370 {source="Europe PMC"} +xref: PMID:15968302 {source="Europe PMC"} +xref: PMID:16404967 {source="Europe PMC"} +xref: PMID:16583470 {source="Europe PMC"} +xref: PMID:16751696 {source="Europe PMC"} +xref: PMID:17022050 {source="Europe PMC"} +xref: PMID:17229003 {source="Europe PMC"} +xref: PMID:7987481 {source="Europe PMC"} +xref: PMID:8450043 {source="Europe PMC"} +xref: PMID:8581871 {source="Europe PMC"} +is_a: CHEBI:35352 ! organonitrogen compound +is_a: CHEBI:36963 ! organooxygen compound +relationship: has_functional_parent CHEBI:33704 ! alpha-amino acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28N4O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZAHDXEIQWWLQQL-IHRRRGAJSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "412.438" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.19580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N" xsd:string + [Term] id: CHEBI:89634 name: Melanin diff --git a/chebi_slim.owl b/chebi_slim.owl index 9b453d1..2b0717f 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-01-21") + +Annotation(owl:versionInfo "2024-02-28") Declaration(Class()) Declaration(Class()) @@ -44,6 +44,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -57,6 +58,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -68,6 +70,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -97,6 +101,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -326,6 +331,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -468,6 +474,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -510,6 +517,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -610,6 +618,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -642,6 +651,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -733,6 +743,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -772,6 +783,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -867,6 +879,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -914,6 +927,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -934,6 +948,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -952,6 +968,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -960,6 +977,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -987,6 +1005,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1021,6 +1040,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1075,6 +1095,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1087,13 +1108,16 @@ 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()) @@ -1235,6 +1259,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1261,6 +1286,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1291,6 +1317,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1391,12 +1418,15 @@ 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()) @@ -1471,6 +1501,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1482,6 +1513,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1509,9 +1541,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1534,6 +1568,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1647,6 +1682,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1718,6 +1754,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1747,6 +1784,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1768,6 +1806,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2230,6 +2269,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2238,6 +2278,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2279,6 +2320,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2354,6 +2396,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2389,6 +2432,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2413,6 +2457,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2836,6 +2881,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3633,6 +3680,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3679,6 +3727,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4069,6 +4118,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4212,6 +4262,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4341,6 +4392,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4362,6 +4414,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4404,6 +4457,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5437,6 +5491,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5810,6 +5865,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5835,6 +5891,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5856,6 +5913,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5890,6 +5948,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5992,6 +6051,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6024,6 +6084,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6069,6 +6130,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6085,6 +6147,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6103,6 +6166,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6158,6 +6222,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6208,6 +6273,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6296,6 +6362,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6404,6 +6471,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6451,6 +6519,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6470,6 +6539,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6550,6 +6620,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6566,6 +6637,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6826,6 +6898,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6965,7 +7038,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7044,6 +7119,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7179,6 +7255,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7405,6 +7482,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7486,6 +7564,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7494,6 +7573,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8154,6 +8234,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8277,6 +8358,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8287,6 +8369,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -10088,6 +10171,40 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-methyl-2-oxobutanoate) + +AnnotationAssertion( "A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H7O3") +AnnotationAssertion( "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1") +AnnotationAssertion( "QHKABHOOEWYVLI-UHFFFAOYSA-M") +AnnotationAssertion( "115.10730") +AnnotationAssertion( "115.04007") +AnnotationAssertion( "CC(C)C(=O)C([O-])=O") +AnnotationAssertion( "KEGG:C00141") +AnnotationAssertion( "MetaCyc:2-KETO-ISOVALERATE") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9748245") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3661467") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-2-oxobutanoate") +AnnotationAssertion(Annotation( "UniProt") "3-methyl-2-oxobutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxo-3-methylbutanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxoisopentanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxoisovalerate") +AnnotationAssertion(Annotation( "ChEBI") "3-methyl-2-oxobutyrate") +AnnotationAssertion(Annotation( "ChEBI") "alpha-keto-isovalerate") +AnnotationAssertion( "CHEBI:11851") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-methyl-2-oxobutanoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (efavirenz) AnnotationAssertion( "1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection.") @@ -10414,6 +10531,25 @@ AnnotationAssertion( "hexopyranosyl hexopyranoside") SubClassOf( ) +# Class: (guanidinoacetate) + +AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H6N3O2") +AnnotationAssertion( "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/p-1") +AnnotationAssertion( "BPMFZUMJYQTVII-UHFFFAOYSA-M") +AnnotationAssertion( "116.099") +AnnotationAssertion( "116.04655") +AnnotationAssertion( "C(C([O-])=O)NC(=N)N") +AnnotationAssertion( "Chemspider:18748017") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamimidamidoacetate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:131444") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "guanidinoacetate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (pyridoxal(1+)) AnnotationAssertion( "A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal.") @@ -10627,6 +10763,28 @@ AnnotationAssertion( "EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor") SubClassOf( ) +# Class: (stigmastane derivative) + +AnnotationAssertion( "Any steroid (or derivative) based on a stigmastane skeleton.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "stigmastane derivatives") +AnnotationAssertion( "CHEBI:131702") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "stigmastane derivative") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (stigmastane sterol) + +AnnotationAssertion( "Any sterol based on a stigmastane skeleton.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "stigmastane sterols") +AnnotationAssertion( "CHEBI:131703") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "stigmastane sterol") +SubClassOf( ) +SubClassOf( ) + # Class: (2-tetradecanoyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl).") @@ -11136,6 +11294,27 @@ AnnotationAssertion(rdfs:label "hy SubClassOf( ) SubClassOf( ) +# Class: (2-hydroxy-3-methyl-2-butenoic acid) + +AnnotationAssertion( "An alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O3") +AnnotationAssertion( "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h6H,1-2H3,(H,7,8)") +AnnotationAssertion( "YXHQZJPTLDUABH-UHFFFAOYSA-N") +AnnotationAssertion( "116.115") +AnnotationAssertion( "116.04734") +AnnotationAssertion( "OC(C(O)=O)=C(C)C") +AnnotationAssertion( "Chemspider:28716810") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-methylbut-2-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:132177") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-hydroxy-3-methyl-2-butenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (diethylammonium) AnnotationAssertion( "A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine.") @@ -13494,6 +13673,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:4") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylcholine 35:1) @@ -15716,6 +15896,22 @@ AnnotationAssertion( "2-palmitoleoyl-sn-glycero-3-phospho-D-myo-inositol") SubClassOf( ) +# Class: (Delta(7)-sterol) + +AnnotationAssertion( "Any sterol that contains a double bond between positions 7 and 8.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H29OR") +AnnotationAssertion( "273.434") +AnnotationAssertion( "273.22184") +AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)=CCC4C2(CCC(C4)O)C") +AnnotationAssertion( "MetaCyc:Delta7-Steroids") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a Delta(7)-sterol") +AnnotationAssertion( "CHEBI:138130") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Delta(7)-sterol") +SubClassOf( ) + # Class: (Delta(5),Delta(7)-sterol) AnnotationAssertion( "Any sterol containing two double bonds between positions 5-6 and 7-8.") @@ -18365,6 +18561,17 @@ AnnotationAssertion(rdfs:label "N- SubClassOf( ) SubClassOf( ) +# Class: (tumour antigen) + +AnnotationAssertion( "An antigenic substance produced in tumour cells, which triggers an immune response in the host.") +AnnotationAssertion( "Wikipedia:Tumor_antigen") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "tumour antigens") +AnnotationAssertion( "CHEBI:144829") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tumour antigen") +SubClassOf( ) + # Class: (1-piperideinium) AnnotationAssertion( "An iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3.") @@ -19223,6 +19430,23 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((7Z,10Z,13Z,16Z)-docosatetraenoyl derivative) + +AnnotationAssertion( "An entity derived from (7Z,10Z,13Z,16Z)-docosatetraenoic acid where the R is not defined.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H35OR") +AnnotationAssertion( "315.514") +AnnotationAssertion( "315.26879") +AnnotationAssertion( "*C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12911321") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative") +AnnotationAssertion(Annotation( "SUBMITTER") "adrenoyl derivative") +AnnotationAssertion( "CHEBI:149498") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(7Z,10Z,13Z,16Z)-docosatetraenoyl derivative") +SubClassOf( ) + # Class: ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative) AnnotationAssertion( "An entity derived from (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid where the R is not defined.") @@ -23175,6 +23399,70 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-oxoadipic acid) + +AnnotationAssertion( "An oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H8O5") +AnnotationAssertion( "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)") +AnnotationAssertion( "FGSBNBBHOZHUBO-UHFFFAOYSA-N") +AnnotationAssertion( "160.125") +AnnotationAssertion( "160.03717") +AnnotationAssertion( "OC(=O)CCCC(=O)C(O)=O") +AnnotationAssertion( "CHEBI:11635") +AnnotationAssertion( "CHEBI:1247") +AnnotationAssertion( "CHEBI:19737") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3184-35-8") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3184-35-8") +AnnotationAssertion( "Chemspider:70") +AnnotationAssertion( "FooDB:FDB003362") +AnnotationAssertion( "HMDB:HMDB0000225") +AnnotationAssertion( "KEGG:C00322") +AnnotationAssertion( "KNApSAcK:C00000770") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170121") +AnnotationAssertion( "PDBeChem:OOG") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10655159") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11013234") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11083877") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14163891") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16183823") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16349595") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21228461") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23150724") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25454257") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27082660") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28780854") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29082669") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30175794") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30742897") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32160276") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32523014") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33401897") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33642466") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34091113") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4284830") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5836515") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8087979") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8495733") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9869358") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1772134") +AnnotationAssertion( "Wikipedia:Alpha-Ketoadipic_acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxoadipic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxohexanedioic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "2-ketoadipic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "2-oxo-hexanedioic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha-ketoadipic acid") +AnnotationAssertion(Annotation( "HMDB") "alpha-oxoadipic acid") +AnnotationAssertion( "CHEBI:15753") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-oxoadipic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hexadecanoic acid) AnnotationAssertion( "A straight-chain, sixteen-carbon, saturated long-chain fatty acid.") @@ -24409,6 +24697,59 @@ AnnotationAssertion( "N-(long-chain-acyl)ethanolamine") SubClassOf( ) +# Class: (5,6-dihydrouracil) + +AnnotationAssertion( "A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H6N2O2") +AnnotationAssertion( "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)") +AnnotationAssertion( "OIVLITBTBDPEFK-UHFFFAOYSA-N") +AnnotationAssertion( "114.10272") +AnnotationAssertion( "114.04293") +AnnotationAssertion( "O=C1CCNC(=O)N1") +AnnotationAssertion( "CHEBI:12078") +AnnotationAssertion( "CHEBI:19360") +AnnotationAssertion( "CHEBI:1999") +AnnotationAssertion( "CHEBI:20511") +AnnotationAssertion( "CHEBI:42107") +AnnotationAssertion( "CHEBI:921") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:112496") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1851498") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:504-07-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:504-07-4") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:504-07-4") +AnnotationAssertion( "HMDB:HMDB0000076") +AnnotationAssertion( "KEGG:C00429") +AnnotationAssertion( "MetaCyc:DI-H-URACIL") +AnnotationAssertion( "PDBeChem:DUC") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15724255") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18619742") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20926004") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:112496") +AnnotationAssertion( "Wikipedia:Dihydrouracil") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dihydrouracil") +AnnotationAssertion(Annotation( "UniProt") "5,6-dihydrouracil") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydropyrimidine-2,4(1H,3H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,4(1H,3H)-Pyrimidinedione, dihydro-") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,4-Dioxotetrahydropyrimidine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dihydro-2,4-dihydroxypyrimidine") +AnnotationAssertion(Annotation( "PDBeChem") "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydro-2,4(1H,3H)-pyrimidinedione") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrouracil") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrouracile") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrouracil") +AnnotationAssertion( "CHEBI:15901") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,6-dihydrouracil") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (beta-D-glucose) AnnotationAssertion( "D-Glucopyranose with beta configuration at the anomeric centre.") @@ -26586,6 +26927,7 @@ AnnotationAssertion(rdfs:label "amm SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -27441,6 +27783,7 @@ SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxide) @@ -28686,6 +29029,73 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (guanidinoacetic acid) + +AnnotationAssertion( "The N-amidino derivative of glycine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7N3O2") +AnnotationAssertion( "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)") +AnnotationAssertion( "BPMFZUMJYQTVII-UHFFFAOYSA-N") +AnnotationAssertion( "117.108") +AnnotationAssertion( "117.05383") +AnnotationAssertion( "C(CNC(=N)N)(O)=O") +AnnotationAssertion( "CHEBI:14369") +AnnotationAssertion( "CHEBI:24438") +AnnotationAssertion( "CHEBI:24440") +AnnotationAssertion( "CHEBI:44474") +AnnotationAssertion( "CHEBI:5560") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:352-97-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:352-97-6") +AnnotationAssertion( "DrugBank:DB02751") +AnnotationAssertion( "HMDB:HMDB0000128") +AnnotationAssertion( "KEGG:C00581") +AnnotationAssertion( "MetaCyc:GUANIDOACETIC_ACID") +AnnotationAssertion( "PDBeChem:NMG") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15462098") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16538977") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23329885") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24103317") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25460748") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25468046") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25622538") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25680689") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25896543") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26079223") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26216477") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26255041") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26311810") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26376857") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26411433") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26445773") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26485404") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26684475") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1759179") +AnnotationAssertion( "Wikipedia:Glycocyamine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(carbamimidamido)acetic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanidinoacetic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-carbamimidoylglycine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Glycocyamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycocyamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanidinoacetate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanidoacetic acid") +AnnotationAssertion(Annotation( "ChEBI") "N-(carbamimidoyl)glycine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Amidinoglycine") +AnnotationAssertion(Annotation( "DrugBank") "N-[Amino(Imino)Methyl]Glycine") +AnnotationAssertion(Annotation( "ChEBI") "N-amidinoglycine") +AnnotationAssertion( "CHEBI:16344") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "guanidinoacetic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-carnitine) AnnotationAssertion( "The (R)-enantiomer of carnitine.") @@ -30612,6 +31022,61 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-methyl-2-oxobutanoic acid) + +AnnotationAssertion( "A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O3") +AnnotationAssertion( "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)") +AnnotationAssertion( "QHKABHOOEWYVLI-UHFFFAOYSA-N") +AnnotationAssertion( "116.11520") +AnnotationAssertion( "116.04734") +AnnotationAssertion( "CC(C)C(=O)C(O)=O") +AnnotationAssertion( "CHEBI:1584") +AnnotationAssertion( "CHEBI:20115") +AnnotationAssertion( "CHEBI:43714") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:759-05-7") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:759-05-7") +AnnotationAssertion( "DrugBank:DB04074") +AnnotationAssertion( "HMDB:HMDB0000019") +AnnotationAssertion( "KEGG:C00141") +AnnotationAssertion( "KNApSAcK:C00007623") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020274") +AnnotationAssertion( "MetaCyc:2-KETO-ISOVALERATE") +AnnotationAssertion( "PDBeChem:KIV") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:192504") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7021997") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1744951") +AnnotationAssertion(Annotation( "PDBeChem") "3-METHYL-2-OXOBUTANOIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Methyl-2-oxobutanoic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-2-oxobutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Keto-3-methylbutyric acid") +AnnotationAssertion(Annotation( "HMDB") "2-Ketoisovaleric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ketovaline") +AnnotationAssertion(Annotation( "HMDB") "2-Oxo-3-methylbutanoic acid") +AnnotationAssertion(Annotation( "HMDB") "2-Oxo-3-methylbutyric acid") +AnnotationAssertion(Annotation( "HMDB") "2-Oxoisovaleric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Methyl-2-oxobutanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Methyl-2-oxobutyric acid") +AnnotationAssertion(Annotation( "HMDB") "Dimethylpyruvic acid") +AnnotationAssertion(Annotation( "HMDB") "Isopropylglyoxylic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Ketovaline") +AnnotationAssertion(Annotation( "HMDB") "alpha-keto-isovaleric acid") +AnnotationAssertion(Annotation( "HMDB") "alpha-oxo-beta-methylbutyricacid") +AnnotationAssertion(Annotation( "HMDB") "alpha-oxoisovaleric acid") +AnnotationAssertion( "CHEBI:16530") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-methyl-2-oxobutanoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (protein polypeptide chain) AnnotationAssertion( "A naturally occurring polypeptide synthesized at the ribosome.") @@ -33465,6 +33930,71 @@ AnnotationAssertion( "1-O-(alk-1-enyl)-2-acyl-sn-glycerolipid") SubClassOf( ) +# Class: (guanosine) + +AnnotationAssertion( "A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H13N5O5") +AnnotationAssertion( "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1") +AnnotationAssertion( "NYHBQMYGNKIUIF-UUOKFMHZSA-N") +AnnotationAssertion( "283.24092") +AnnotationAssertion( "283.09167") +AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:14375") +AnnotationAssertion( "CHEBI:24444") +AnnotationAssertion( "CHEBI:42840") +AnnotationAssertion( "CHEBI:42847") +AnnotationAssertion( "CHEBI:471737") +AnnotationAssertion( "CHEBI:5564") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:625911") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-00-3") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:118-00-3") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:118-00-3") +AnnotationAssertion( "DrugBank:DB02857") +AnnotationAssertion( "ECMDB:ECMDB00133") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:55323") +AnnotationAssertion( "HMDB:HMDB0000133") +AnnotationAssertion( "KEGG:C00387") +AnnotationAssertion( "KNApSAcK:C00019679") +AnnotationAssertion( "MetaCyc:GUANOSINE") +AnnotationAssertion( "PDBeChem:GMP") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11434576") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15471343") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15920424") +AnnotationAssertion(Annotation( "ChEMBL") "PMID:17060520") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17202332") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18191898") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18549801") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21435378") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21500353") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21515778") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21671255") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21774919") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2559771") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:625911") +AnnotationAssertion( "Wikipedia:Guanosine") +AnnotationAssertion( "YMDB:YMDB00509") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanosine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanosine") +AnnotationAssertion(Annotation( "UniProt") "guanosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one") +AnnotationAssertion(Annotation( "HMDB") "2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one") +AnnotationAssertion(Annotation( "IUPAC") "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one") +AnnotationAssertion(Annotation( "HMDB") "9-beta-D-ribofuranosyl-guanine") +AnnotationAssertion(Annotation( "ChEBI") "G") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Guanine riboside") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Guanine-9-beta-D-ribofuranoside") +AnnotationAssertion(Annotation( "ChEBI") "Guanosin") +AnnotationAssertion(Annotation( "CBN") "Guo") +AnnotationAssertion( "CHEBI:16750") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "guanosine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chenodeoxycholic acid) AnnotationAssertion( "A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively.") @@ -35618,6 +36148,50 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5-hydroxymethyluracil) + +AnnotationAssertion( "A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H6N2O3") +AnnotationAssertion( "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)") +AnnotationAssertion( "JDBGXEHEIRGOBU-UHFFFAOYSA-N") +AnnotationAssertion( "142.11282") +AnnotationAssertion( "142.03784") +AnnotationAssertion( "OCc1c[nH]c(=O)[nH]c1=O") +AnnotationAssertion( "CHEBI:12139") +AnnotationAssertion( "CHEBI:20591") +AnnotationAssertion( "CHEBI:2079") +AnnotationAssertion( "CHEBI:43267") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:125482") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4433-40-3") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4433-40-3") +AnnotationAssertion( "HMDB:HMDB0000469") +AnnotationAssertion( "KEGG:C03088") +AnnotationAssertion( "MetaCyc:CPD-254") +AnnotationAssertion( "PDBeChem:HMU") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11275423") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12361800") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15649624") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1807452") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3904829") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9639392") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9671541") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:125482") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Hydroxymethyluracil") +AnnotationAssertion(Annotation( "UniProt") "5-hydroxymethyluracil") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione") +AnnotationAssertion(Annotation( "ChemIDplus") "5-(hydroxymethyl)uracil") +AnnotationAssertion(Annotation( "PDBeChem") "5-HYDROXYMETHYL URACIL") +AnnotationAssertion( "CHEBI:16964") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-hydroxymethyluracil") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (heteroglycan) AnnotationAssertion( "A polysaccharide composed of two or more different types of monosaccharides,") @@ -36479,6 +37053,86 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (biliverdin) + +AnnotationAssertion( "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase.") +AnnotationAssertion( "0") +AnnotationAssertion( "C33H34N4O6") +AnnotationAssertion( "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-") +AnnotationAssertion( "QBUVFDKTZJNUPP-BBROENKCSA-N") +AnnotationAssertion( "582.64642") +AnnotationAssertion( "582.24783") +AnnotationAssertion( "CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O") +AnnotationAssertion( "CHEBI:13901") +AnnotationAssertion( "CHEBI:13902") +AnnotationAssertion( "CHEBI:22875") +AnnotationAssertion( "CHEBI:3102") +AnnotationAssertion( "CHEBI:41124") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:74351") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114-25-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114-25-0") +AnnotationAssertion( "DrugBank:DB02073") +AnnotationAssertion( "HMDB:HMDB0001008") +AnnotationAssertion( "KEGG:C00500") +AnnotationAssertion( "PDBeChem:BLA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14977878") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19617398") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:74351") +AnnotationAssertion( "Wikipedia:Biliverdin") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Biliverdin") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "biliverdin") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione") +AnnotationAssertion(Annotation( "PDBeChem") "BILIVERDINE IX ALPHA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Biliverdin IX alpha") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Biliverdin IXalpha") +AnnotationAssertion(Annotation( "ChemIDplus") "Biliverdine") +AnnotationAssertion( "CHEBI:17033") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "biliverdin") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-glucitol 6-phosphate) + +AnnotationAssertion( "The 6-O-phospho derivative of D-glucitol.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H15O9P") +AnnotationAssertion( "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1") +AnnotationAssertion( "GACTWZZMVMUKNG-SLPGGIOYSA-N") +AnnotationAssertion( "262.15166") +AnnotationAssertion( "262.04537") +AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O") +AnnotationAssertion( "CHEBI:13021") +AnnotationAssertion( "CHEBI:15094") +AnnotationAssertion( "CHEBI:21093") +AnnotationAssertion( "CHEBI:4247") +AnnotationAssertion( "CHEBI:45426") +AnnotationAssertion( "CHEBI:9202") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1728363") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20479-58-7") +AnnotationAssertion( "DrugBank:DB02548") +AnnotationAssertion( "KEGG:C01096") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-O-phosphono-D-glucitol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucitol 6-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucitol 6-(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "D-Glucitol, 6-(dihydrogen phosphate)") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Sorbitol 6-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sorbitol 6-phosphate") +AnnotationAssertion(Annotation( "ChemIDplus") "Sorbitol-6-phosphate") +AnnotationAssertion( "CHEBI:17044") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucitol 6-phosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (fluoride) AnnotationAssertion( "-1") @@ -37251,6 +37905,39 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (adipate(2-)) + +AnnotationAssertion( "A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H8O4") +AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2") +AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-L") +AnnotationAssertion( "144.12532") +AnnotationAssertion( "144.04336") +AnnotationAssertion( "[O-]C(=O)CCCCC([O-])=O") +AnnotationAssertion( "CHEBI:13744") +AnnotationAssertion( "CHEBI:22264") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904826") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:764-65-8") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:764-65-8") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326743") +AnnotationAssertion( "MetaCyc:ADIPATE") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904826") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0123") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "O2C(CH2)4CO2 dianion") +AnnotationAssertion(Annotation( "ChemIDplus") "adipate dianion") +AnnotationAssertion(Annotation( "ChEBI") "hexan-1,6-dicarboxylate") +AnnotationAssertion(Annotation( "UniProt") "hexanedioate") +AnnotationAssertion(Annotation( "ChemIDplus") "hexanedioic acid, ion(2-)") +AnnotationAssertion( "CHEBI:17128") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "adipate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (octopamine) AnnotationAssertion( "A member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates.") @@ -37759,6 +38446,45 @@ AnnotationAssertion( "antiamoebic agent") SubClassOf( ) +# Class: (5alpha-cholest-7-en-3beta-ol) + +AnnotationAssertion( "A cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C27H46O") +AnnotationAssertion( "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1") +AnnotationAssertion( "IZVFFXVYBHFIHY-SKCNUYALSA-N") +AnnotationAssertion( "386.65354") +AnnotationAssertion( "386.35487") +AnnotationAssertion( "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2") +AnnotationAssertion( "CHEBI:12169") +AnnotationAssertion( "CHEBI:20643") +AnnotationAssertion( "CHEBI:2138") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-99-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:80-99-9") +AnnotationAssertion( "HMDB:HMDB0001170") +AnnotationAssertion( "KEGG:C01189") +AnnotationAssertion( "KNApSAcK:C00023744") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01010089") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12812989") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14511438") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3215566") +AnnotationAssertion( "Wikipedia:Lathosterol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5alpha-Cholest-7-en-3beta-ol") +AnnotationAssertion(Annotation( "ChEBI") "5alpha-cholest-7-en-3beta-ol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lathosterol") +AnnotationAssertion(Annotation( "ChemIDplus") "gamma-Cholesterol") +AnnotationAssertion(Annotation( "UniProt") "lathosterol") +AnnotationAssertion( "CHEBI:17168") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5alpha-cholest-7-en-3beta-ol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dimethylamine) AnnotationAssertion( "A secondary aliphatic amine where both N-substituents are methyl.") @@ -38871,6 +39597,43 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine) + +AnnotationAssertion( "An N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C12H21N3O8") +AnnotationAssertion( "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1") +AnnotationAssertion( "YTTRPBWEMMPYSW-HRRFRDKFSA-N") +AnnotationAssertion( "335.31056") +AnnotationAssertion( "335.13286") +AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O") +AnnotationAssertion( "CHEBI:11206") +AnnotationAssertion( "CHEBI:12641") +AnnotationAssertion( "CHEBI:19031") +AnnotationAssertion( "CHEBI:21835") +AnnotationAssertion( "CHEBI:691") +AnnotationAssertion( "CHEBI:7385") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2776-93-4") +AnnotationAssertion( "KEGG:C04540") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine") +AnnotationAssertion(Annotation( "ChemIDplus") "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose") +AnnotationAssertion(Annotation( "ChemIDplus") "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine") +AnnotationAssertion(Annotation( "JCBN") "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine") +AnnotationAssertion(Annotation( "ChEBI") "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine") +AnnotationAssertion(Annotation( "ChemIDplus") "AADG") +AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetylglucosaminylasparagine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N4-(Acetyl-beta-D-glucosaminyl)asparagine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine") +AnnotationAssertion(Annotation( "JCBN") "beta-N-acetylglucosaminyl-L-asparagine") +AnnotationAssertion( "CHEBI:17261") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (estrone) AnnotationAssertion( "A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.") @@ -40480,6 +41243,48 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-(4-hydroxyphenyl)lactic acid) + +AnnotationAssertion( "A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H10O4") +AnnotationAssertion( "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)") +AnnotationAssertion( "JVGVDSSUAVXRDY-UHFFFAOYSA-N") +AnnotationAssertion( "182.17330") +AnnotationAssertion( "182.05791") +AnnotationAssertion( "OC(Cc1ccc(O)cc1)C(O)=O") +AnnotationAssertion( "CHEBI:1430") +AnnotationAssertion( "CHEBI:19600") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44688039") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2693719") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:306-23-0") +AnnotationAssertion( "HMDB:HMDB0000755") +AnnotationAssertion( "KEGG:C03672") +AnnotationAssertion( "MetaCyc:4-HYDROXYPHENYLLACTATE") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20226379") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752168") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8582432") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2693719") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy-3-(4-hydroxyphenyl)propanoate") +AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxyphenyllactic acid") +AnnotationAssertion(Annotation( "HMDB") "DL-p-Hydroxyphenyllactic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "beta-(4-Hydroxyphenyl)lactic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "beta-(p-Hydroxyphenyl)lactic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyphenyl lactic acid") +AnnotationAssertion( "CHEBI:17385") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-(4-hydroxyphenyl)lactic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (O-acylcarnitine) AnnotationAssertion( "Any carboxylic ester obtained by the O-acylation of carnitine.") @@ -42901,6 +43706,22 @@ AnnotationAssertion( "ribonucleoside diphosphate") SubClassOf( ) +# Class: (octadecatrienoylcarnitine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C25H43NO4") +AnnotationAssertion( "InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h15-20,23H,5-14,21-22H2,1-4H3") +AnnotationAssertion( "CVNKAUPYXPTRFL-UHFFFAOYSA-N") +AnnotationAssertion( "421.622") +AnnotationAssertion( "421.31921") +AnnotationAssertion( "O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C=CC=CC=CCCCCCCCCCCC") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "3-octadeca-2,4,6-trienoyloxy-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:176718") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "octadecatrienoylcarnitine") +SubClassOf( ) + # Class: (CTP) AnnotationAssertion( "0") @@ -43271,6 +44092,21 @@ AnnotationAssertion(rdfs:label "fa SubClassOf( ) SubClassOf( ) +# Class: (fatty acylcarnitine) + +AnnotationAssertion( "Any O-acylcarnitine in which the acyl group is a fatty acid and the carnitine component has configuration undefined.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H14NO4R") +AnnotationAssertion( "188.201") +AnnotationAssertion( "188.09228") +AnnotationAssertion( "C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:176911") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acylcarnitine") +SubClassOf( ) +SubClassOf( ) + # Class: (chloramphenicol) AnnotationAssertion( "An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions.") @@ -43516,6 +44352,53 @@ AnnotationAssertion(rdfs:label "lac SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N,N-dimethylglycine) + +AnnotationAssertion( "An N-methylglycine that is glycine carrying two N-methyl substituents.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H9NO2") +AnnotationAssertion( "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)") +AnnotationAssertion( "FFDGPVCHZBVARC-UHFFFAOYSA-N") +AnnotationAssertion( "103.11980") +AnnotationAssertion( "103.06333") +AnnotationAssertion( "CN(C)CC(O)=O") +AnnotationAssertion( "CHEBI:12426") +AnnotationAssertion( "CHEBI:14173") +AnnotationAssertion( "CHEBI:21455") +AnnotationAssertion( "CHEBI:41993") +AnnotationAssertion( "CHEBI:7077") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1118-68-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1118-68-9") +AnnotationAssertion( "DrugBank:DB02083") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82215") +AnnotationAssertion( "HMDB:HMDB0000092") +AnnotationAssertion( "KEGG:C01026") +AnnotationAssertion( "MetaCyc:DIMETHYL-GLYCINE") +AnnotationAssertion( "PDBeChem:DMG") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21228267") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22418088") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22510294") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1700261") +AnnotationAssertion(Annotation( "PDBeChem") "N,N-DIMETHYLGLYCINE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N,N-Dimethylglycine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethylglycine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(dimethylamino)acetic acid") +AnnotationAssertion(Annotation( "HMDB") "2-(Dimethylamino)acetic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethylglycine") +AnnotationAssertion(Annotation( "HMDB") "N,N-Dimethylaminoacetic acid") +AnnotationAssertion(Annotation( "HMDB") "N-Methylsarcosine") +AnnotationAssertion( "CHEBI:17724") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N,N-dimethylglycine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Isoleucyl-Threonine) AnnotationAssertion( "0") @@ -43543,6 +44426,51 @@ AnnotationAssertion( "organic tetracyclic compound") SubClassOf( ) +# Class: (desmosterol) + +AnnotationAssertion( "A cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol.") +AnnotationAssertion( "0") +AnnotationAssertion( "C27H44O") +AnnotationAssertion( "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1") +AnnotationAssertion( "AVSXSVCZWQODGV-DPAQBDIFSA-N") +AnnotationAssertion( "384.63766") +AnnotationAssertion( "384.33922") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C") +AnnotationAssertion( "CHEBI:14130") +AnnotationAssertion( "CHEBI:23646") +AnnotationAssertion( "CHEBI:4451") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:313-04-2") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:313-04-2") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:313-04-2") +AnnotationAssertion( "HMDB:HMDB0002719") +AnnotationAssertion( "KEGG:C01802") +AnnotationAssertion( "KNApSAcK:C00023743") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01010016") +AnnotationAssertion( "MetaCyc:DESMOSTEROL-CPD") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19115107") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23042211") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24095826") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24378747") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5432584") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2338693") +AnnotationAssertion( "Wikipedia:Desmosterol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Desmosterol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholesta-5,24-dien-3beta-ol") +AnnotationAssertion(Annotation( "UniProt") "desmosterol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "24-Dehydrocholesterol") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3beta-cholesta-5,24-dien-3-ol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholesta-5,24-dien-3beta-ol") +AnnotationAssertion( "CHEBI:17737") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "desmosterol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N,N-dimethylformamide) AnnotationAssertion( "A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups.") @@ -49358,6 +50286,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Argininosuccinic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C10H18N4O6") +AnnotationAssertion( "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1") +AnnotationAssertion( "KDZOASGQNOPSCU-WDSKDSINSA-N") +AnnotationAssertion( "290.276") +AnnotationAssertion( "290.12263") +AnnotationAssertion( "OC(=O)[C@@H](N)CCC/N=C(/N[C@@H](CC(O)=O)C(O)=O)\\N") +AnnotationAssertion( "Chemspider:16059") +AnnotationAssertion( "HMDB:HMDB0000052") +AnnotationAssertion( "KEGG:C03406") +AnnotationAssertion( "MetaCyc:L-ARGININO-SUCCINATE") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:184023") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Argininosuccinic acid") +SubClassOf( ) + # Class: (pyridoxal 5'-phosphate) AnnotationAssertion( "The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal.") @@ -50275,6 +51223,24 @@ AnnotationAssertion( "C28-steroid") SubClassOf( ) +# Class: (C29-steroid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C29H52") +AnnotationAssertion( "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3") +AnnotationAssertion( "GKBHKNPLNHLYHT-UHFFFAOYSA-N") +AnnotationAssertion( "400.735") +AnnotationAssertion( "400.40690") +AnnotationAssertion( "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)CC)C)C)C4(C(CC3)CCCC4)C") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:C29-Steroids") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16460510") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a C29-steroid") +AnnotationAssertion( "CHEBI:188923") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "C29-steroid") +SubClassOf( ) + # Class: (1,3-dichloropropene) AnnotationAssertion( "A chloropropene with two chloro substituents at positions 1 and 3 respectively..") @@ -50836,6 +51802,25 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (7-Dehydrocholesterol 5,6-oxide) + +AnnotationAssertion( "0") +AnnotationAssertion( "C27H44O2") +AnnotationAssertion( "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1") +AnnotationAssertion( "HQJPDAPYXZGRSF-RMXJHBPESA-N") +AnnotationAssertion( "400.647") +AnnotationAssertion( "400.33413") +AnnotationAssertion( "O1[C@@]23[C@@]([C@@]4(C([C@]5([C@@]([C@](CC5)([C@@H](CCCC(C)C)C)[H])(CC4)C)[H])=C[C@@]12[H])[H])(CC[C@H](O)C3)C") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95841-71-7") +AnnotationAssertion( "Chemspider:111932") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020672") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1S,2R,5S,7S,9R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:192164") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "7-Dehydrocholesterol 5,6-oxide") +SubClassOf( ) + # Class: (2'-deoxyadenosine 5'-phosphate) AnnotationAssertion( "chebi_ontology") @@ -52882,6 +53867,14 @@ AnnotationAssertion( "N-acylneuraminates") SubClassOf( ) +# Class: (N-amidino-amino acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:21672") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-amidino-amino acid") +SubClassOf( ) + # Class: (N-glycosyl compound) AnnotationAssertion( "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond.") @@ -52970,6 +53963,17 @@ AnnotationAssertion( "N-methylglycines") SubClassOf( ) +# Class: (N(4)-glycosyl-L-asparagine) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N(4)-glycosyl-L-asparagines") +AnnotationAssertion( "CHEBI:21836") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(4)-glycosyl-L-asparagine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (N(alpha)-methyl-L-histidines) AnnotationAssertion( "A N-methyl-L-alpha-amino acid that is L-histidine in which at least one of the amino hydrogens has been replaced by a methyl group.") @@ -52979,6 +53983,17 @@ AnnotationAssertion( "N(alpha)-methyl-L-histidines") SubClassOf( ) +# Class: (O-phosphoamino acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphoamino acids") +AnnotationAssertion( "CHEBI:21968") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phosphoamino acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (S-2-chloroethylcysteine) AnnotationAssertion( "chebi_ontology") @@ -54030,6 +55045,26 @@ AnnotationAssertion( "arabinoside") SubClassOf( ) +# Class: (arabinitol) + +AnnotationAssertion( "A pentitol that is the sugar alcohol produced by the reduction of arabinose or lyxose. It is found in serum or urine of human infected with Candida albicans.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H12O5") +AnnotationAssertion( "152.146") +AnnotationAssertion( "152.06847") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13525419") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16435225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8204415") +AnnotationAssertion( "Wikipedia:Arabitol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "arabitol") +AnnotationAssertion( "CHEBI:22605") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "arabinitol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (arginine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of arginine by a heteroatom. The definition normally excludes peptides containing arginine residues.") @@ -54179,6 +55214,16 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (asparagine derivative) + +AnnotationAssertion( "An amino acid derivative resulting from reaction of asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of asparagine by a heteroatom. The definition normally excludes peptides containing asparagine residues.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:22654") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "asparagine derivative") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (aspartate family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class.") @@ -54561,6 +55606,23 @@ AnnotationAssertion(rdfs:label "bet SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (NMR chemical shift reference compound) + +AnnotationAssertion( "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift reference compounds") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standards") +AnnotationAssertion(Annotation( "ChEBI") "NMR internal standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR internal standards") +AnnotationAssertion(Annotation( "ChEBI") "NMR reference standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR reference standards") +AnnotationAssertion( "CHEBI:228364") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "NMR chemical shift reference compound") +SubClassOf( ) +SubClassOf( ) + # Class: (amino-acid betaine) AnnotationAssertion( "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms.") @@ -54595,6 +55657,14 @@ AnnotationAssertion(rdfs:label "bil SubClassOf( ) SubClassOf( ) +# Class: (bilins) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:22869") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "bilins") +SubClassOf( ) + # Class: (biopterins) AnnotationAssertion( "MetaCyc:All-Biopterines") @@ -54872,6 +55942,21 @@ AnnotationAssertion( "butanediols") SubClassOf( ) +# Class: (D-hexose 6-phosphate(2-)) + +AnnotationAssertion( "A D-hexose phosphate(2-) that is the conjugate base of D-hexose 6-phosphate resulting from the deprotonation of the phosphate OH groups; Major microspecies at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01517") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "D-hexose 6-phosphate") +AnnotationAssertion( "CHEBI:229467") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-hexose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (butanone) AnnotationAssertion( "Any ketone that is butane substituted by an oxo group at unspecified position.") @@ -56399,6 +57484,15 @@ AnnotationAssertion( "deoxy sugar") SubClassOf( ) +# Class: (deoxyuridine phosphate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "deoxyuridine phosphates") +AnnotationAssertion( "CHEBI:23641") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "deoxyuridine phosphate") +SubClassOf( ) + # Class: (depsipeptide) AnnotationAssertion( "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating.") @@ -57457,6 +58551,15 @@ AnnotationAssertion( "glucosamines") SubClassOf( ) +# Class: (glucosaminylamine) + +AnnotationAssertion( "A member of the class of glucosamines that is 2-amino-2-deoxyglucose in which the anomeric hydroxy group has been replaced by an additional amino group.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:24273") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucosaminylamine") +SubClassOf( ) + # Class: (glucoside) AnnotationAssertion( "chebi_ontology") @@ -57819,6 +58922,15 @@ AnnotationAssertion( "guanidines") SubClassOf( ) +# Class: (guanidinoacetic acids) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:24439") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "guanidinoacetic acids") +SubClassOf( ) +SubClassOf( ) + # Class: (guanosine phosphate) AnnotationAssertion( "chebi_ontology") @@ -58210,6 +59322,17 @@ AnnotationAssertion(rdfs:label "hex SubClassOf( ) SubClassOf( ) +# Class: (hexitol phosphate) + +AnnotationAssertion(Annotation( "ChEBI") "hexitol phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hexitol phosphates") +AnnotationAssertion( "CHEBI:24582") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexitol phosphate") +SubClassOf( ) +SubClassOf( ) + # Class: (hexitol) AnnotationAssertion(Annotation( "ChEBI") "hexitol") @@ -62979,6 +64102,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric acid") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -65087,22 +66211,36 @@ AnnotationAssertion( "103.95441") AnnotationAssertion( "[Na+].OS([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605265115") -AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7631-90-5") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7631-90-5") +AnnotationAssertion( "DrugBank:DB14015") +AnnotationAssertion( "FooDB:FDB015420") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:22395") +AnnotationAssertion( "KEGG:D02059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27905861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30429859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32714086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32785935") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35114314") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36440381") +AnnotationAssertion( "Wikipedia:Sodium_bisulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydrogensulfite") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "E 222") +AnnotationAssertion(Annotation( "ChEBI") "E222") +AnnotationAssertion(Annotation( "ChEBI") "NaHSO3") AnnotationAssertion(Annotation( "IUPAC") "NaHSO3") AnnotationAssertion(Annotation( "ChEBI") "Natriumbisulfit") AnnotationAssertion(Annotation( "ChEBI") "Natriumhydrogensulfit") +AnnotationAssertion(Annotation( "ChEBI") "hydrogen sulfite sodium") AnnotationAssertion(Annotation( "ChEBI") "primaeres Natriumsulfit") AnnotationAssertion(Annotation( "ChEBI") "saures Natriumsulfit") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulphite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium hydrogen sulfite") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid monosodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid sodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, monosodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, sodium salt (1:1)") AnnotationAssertion( "CHEBI:26709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hydrogensulfite") @@ -65111,6 +66249,9 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium chloride) @@ -65180,6 +66321,16 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glucitol phosphate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "glucitol phosphates") +AnnotationAssertion(Annotation( "ChEBI") "sorbitol phosphate") +AnnotationAssertion( "CHEBI:26725") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glucitol phosphate") +SubClassOf( ) + # Class: (substituted spermine) AnnotationAssertion( "chebi_ontology") @@ -65345,6 +66496,24 @@ AnnotationAssertion(rdfs:label "ste SubClassOf( ) SubClassOf( ) +# Class: (stigmastane) + +AnnotationAssertion( "0") +AnnotationAssertion( "C29H52") +AnnotationAssertion( "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1") +AnnotationAssertion( "GKBHKNPLNHLYHT-LWQAOISPSA-N") +AnnotationAssertion( "400.72318") +AnnotationAssertion( "400.40690") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8170826") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01040000") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "stigmastane") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:26773") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "stigmastane") +SubClassOf( ) + # Class: (stilbene) AnnotationAssertion( "0") @@ -66037,6 +67206,14 @@ AnnotationAssertion( "thiophenes") SubClassOf( ) +# Class: (thiosulfate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:26977") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiosulfate") +SubClassOf( ) + # Class: (organic heterotricyclic compound) AnnotationAssertion( "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms.") @@ -67594,6 +68771,42 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (5,6-dihydrothymine) + +AnnotationAssertion( "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8N2O2") +AnnotationAssertion( "InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)") +AnnotationAssertion( "NBAKTGXDIBVZOO-UHFFFAOYSA-N") +AnnotationAssertion( "128.12930") +AnnotationAssertion( "128.05858") +AnnotationAssertion( "CC1CNC(=O)NC1=O") +AnnotationAssertion( "CHEBI:1998") +AnnotationAssertion( "CHEBI:20510") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:696-04-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:696-04-8") +AnnotationAssertion( "KEGG:C00906") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12798197") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20509700") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2669952") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:81983") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dihydrothymine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,6-dihydrothymine") +AnnotationAssertion(Annotation( "UniProt") "5,6-dihydrothymine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyldihydropyrimidine-2,4(1H,3H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dihydro-5-methyluracil") +AnnotationAssertion(Annotation( "ChemIDplus") "5-Methyl-5,6-dihydrouracil") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrothymine") +AnnotationAssertion( "CHEBI:27468") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,6-dihydrothymine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (folic acid) AnnotationAssertion( "An N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation.") @@ -69030,6 +70243,66 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (sitosterol) + +AnnotationAssertion( "A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C29H50O") +AnnotationAssertion( "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1") +AnnotationAssertion( "KZJWDPNRJALLNS-VJSFXXLFSA-N") +AnnotationAssertion( "414.70670") +AnnotationAssertion( "414.38617") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C") +AnnotationAssertion( "CHEBI:26692") +AnnotationAssertion( "CHEBI:9170") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1916156") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-46-5") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-46-5") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2451") +AnnotationAssertion( "KEGG:C01753") +AnnotationAssertion( "KEGG:D08518") +AnnotationAssertion( "KNApSAcK:C00003672") +AnnotationAssertion( "KNApSAcK:C00023770") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01040129") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20525330") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23199991") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23215694") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23250922") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23266618") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23516045") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23624268") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sitosterol") +AnnotationAssertion(Annotation( "UniProt") "sitosterol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "stigmast-5-en-3beta-ol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(-)-beta-Sitosterol") +AnnotationAssertion(Annotation( "ChemIDplus") "(24R)-Ethylcholest-5-en-3beta-ol") +AnnotationAssertion(Annotation( "ChemIDplus") "(24R)-Stigmast-5-en-3beta-ol") +AnnotationAssertion(Annotation( "ChemIDplus") "(3beta)-Stigmast-5-en-3-ol") +AnnotationAssertion(Annotation( "ChemIDplus") "22,23-Dihydrostigmasterol") +AnnotationAssertion(Annotation( "ChemIDplus") "24alpha-Ethylcholesterol") +AnnotationAssertion(Annotation( "ChemIDplus") "Azuprostat") +AnnotationAssertion(Annotation( "ChemIDplus") "Cupreol") +AnnotationAssertion(Annotation( "ChemIDplus") "Nimbosterol") +AnnotationAssertion(Annotation( "ChemIDplus") "Triastonal") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Dihydrofucosterol") +AnnotationAssertion(Annotation( "ChemIDplus") "beta-Sitosterin") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Sitosterol") +AnnotationAssertion( "CHEBI:27693") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sitosterol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (vanadium atom) AnnotationAssertion( "0") @@ -70206,6 +71479,50 @@ AnnotationAssertion(rdfs:label "lea SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (S-sulfo-L-cysteine) + +AnnotationAssertion( "An S-substituted L-cysteine where the S-substituent is specified as a sulfo group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7NO5S2") +AnnotationAssertion( "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1") +AnnotationAssertion( "NOKPBJYHPHHWAN-REOHCLBHSA-N") +AnnotationAssertion( "201.22100") +AnnotationAssertion( "200.97656") +AnnotationAssertion( "N[C@@H](CSS(O)(=O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:22075") +AnnotationAssertion( "CHEBI:8974") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1637-71-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1637-71-4") +AnnotationAssertion( "KEGG:C05824") +AnnotationAssertion( "PDBeChem:CSU") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20179139") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23392866") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23430915") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24285094") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:962465") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726832") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(sulfosulfanyl)-L-alanine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Sulfo-L-cysteine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Cysteine-S-sulfate") +AnnotationAssertion(Annotation( "ChemIDplus") "Cysteine-S-sulfonate") +AnnotationAssertion(Annotation( "ChemIDplus") "Cysteinyl-S-sulfonate") +AnnotationAssertion(Annotation( "ChemIDplus") "Cysteinyl-S-sulfonic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "L-Cysteine hydrogen sulfate") +AnnotationAssertion(Annotation( "ChEBI") "L-cysteine S-sulfate") +AnnotationAssertion(Annotation( "ChemIDplus") "S-Sulfocysteine") +AnnotationAssertion(Annotation( "ChemIDplus") "S-Sulphocysteine") +AnnotationAssertion(Annotation( "ChEBI") "S-sulfocysteine") +AnnotationAssertion(Annotation( "ChEBI") "S-sulpho-L-cysteine") +AnnotationAssertion( "CHEBI:27891") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-sulfo-L-cysteine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tryptophan) AnnotationAssertion( "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3.") @@ -78709,6 +80026,7 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -79353,6 +80671,7 @@ AnnotationAssertion( "hydrogen fluoride") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -85606,6 +86925,83 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (adipic acid) + +AnnotationAssertion( "An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O4") +AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)") +AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-N") +AnnotationAssertion( "146.14120") +AnnotationAssertion( "146.05791") +AnnotationAssertion( "OC(=O)CCCCC(O)=O") +AnnotationAssertion( "CHEBI:22268") +AnnotationAssertion( "CHEBI:2489") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209788") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-04-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:124-04-9") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-04-9") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3474") +AnnotationAssertion( "FAO/WHO_standards:174") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3166") +AnnotationAssertion( "HMDB:HMDB0000448") +AnnotationAssertion( "KEGG:C06104") +AnnotationAssertion( "KEGG:D08839") +AnnotationAssertion( "KNApSAcK:C00001178") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170048") +AnnotationAssertion( "MetaCyc:ADIPATE") +AnnotationAssertion( "PDBeChem:0L1") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24895214") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209788") +AnnotationAssertion( "Wikipedia:Adipic_acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adipic acid") +AnnotationAssertion(Annotation( "IUPAC") "adipic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanedioic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-butanedicarboxylic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,6-hexanedioic acid") +AnnotationAssertion(Annotation( "ChEBI") "Adipinsaeure") +AnnotationAssertion(Annotation( "ChEBI") "E 355") +AnnotationAssertion(Annotation( "ChEBI") "E-355") +AnnotationAssertion(Annotation( "ChEBI") "E355") +AnnotationAssertion(Annotation( "ChEBI") "INS No. 355") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "adipinic acid") +AnnotationAssertion( "CHEBI:30832") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "adipic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (adipate(1-)) + +AnnotationAssertion( "A dicarboxylic acid monoanion that is the conjugate base of adipic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H9O4") +AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1") +AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-M") +AnnotationAssertion( "145.13326") +AnnotationAssertion( "145.05063") +AnnotationAssertion( "OC(=O)CCCCC([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904589") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326744") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904589") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-carboxypentanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexanedioic acid, conjugate base") +AnnotationAssertion(Annotation( "ChEBI") "hydrogen adipate") +AnnotationAssertion( "CHEBI:30833") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "adipate(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2-methylcitric acid) AnnotationAssertion( "0") @@ -92385,6 +93781,7 @@ AnnotationAssertion( "sodium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (epoxide) @@ -92733,6 +94130,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron trifluoride") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-nitrotoluene) @@ -96845,8 +98243,15 @@ SubClassOf( (alpha-amino-acid residue) +AnnotationAssertion( "An amino-acid residue derived from an alpha-amino acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C2H2NOR") +AnnotationAssertion( "56.043") +AnnotationAssertion( "56.01364") +AnnotationAssertion( "*-NC([*])C(-*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residues") +AnnotationAssertion(Annotation( "UniProt") "an alpha-amino acid residue") AnnotationAssertion( "CHEBI:33710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid residue") @@ -102036,6 +103441,7 @@ AnnotationAssertion( "morpholine") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-nitrosodiethylamine) @@ -104445,6 +105851,17 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-glycosyl amino acid) + +AnnotationAssertion(Annotation( "ChEBI") "N-glycosyl amino acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-glycosyl amino acids") +AnnotationAssertion( "CHEBI:35269") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-glycosyl amino acid") +SubClassOf( ) +SubClassOf( ) + # Class: (quaternary ammonium salt) AnnotationAssertion( "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups.") @@ -105301,6 +106718,19 @@ AnnotationAssertion( "lipooligosaccharide") SubClassOf( ) +# Class: (alditol 6-phosphate) + +AnnotationAssertion( "CHEBI:22296") +AnnotationAssertion( "CHEBI:2557") +AnnotationAssertion( "KEGG:C02810") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alditol 6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "alditol 6-phosphates") +AnnotationAssertion( "CHEBI:35375") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alditol 6-phosphate") +SubClassOf( ) + # Class: (monosaccharide) AnnotationAssertion( "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group.") @@ -112104,6 +113534,38 @@ AnnotationAssertion(rdfs:label "tel SubClassOf( ) SubClassOf( ) +# Class: (3-(4-hydroxyphenyl)lactate) + +AnnotationAssertion( "A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C9H9O4") +AnnotationAssertion( "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1") +AnnotationAssertion( "JVGVDSSUAVXRDY-UHFFFAOYSA-M") +AnnotationAssertion( "181.16540") +AnnotationAssertion( "181.05063") +AnnotationAssertion( "OC(Cc1ccc(O)cc1)C([O-])=O") +AnnotationAssertion( "CHEBI:1117") +AnnotationAssertion( "CHEBI:11726") +AnnotationAssertion( "CHEBI:19598") +AnnotationAssertion( "CHEBI:19932") +AnnotationAssertion( "CHEBI:28403") +AnnotationAssertion( "KEGG:C03672") +AnnotationAssertion( "MetaCyc:4-HYDROXYPHENYLLACTATE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-(4-Hydroxyphenyl)lactate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy-3-(4-hydroxyphenyl)propanoate") +AnnotationAssertion(Annotation( "UniProt") "2-hydroxy-3-(4-hydroxyphenyl)propanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyphenyllactate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Hydroxyphenyllactate") +AnnotationAssertion( "CHEBI:36659") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-(4-hydroxyphenyl)lactate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (elemental tellurium) AnnotationAssertion( "chebi_ontology") @@ -112911,6 +114373,7 @@ AnnotationAssertion( "(trifluoromethyl)benzene") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -114271,6 +115734,46 @@ AnnotationAssertion( "nucleoside bisphosphate") SubClassOf( ) +# Class: (3-methylbut-2-enoic acid) + +AnnotationAssertion( "A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O2") +AnnotationAssertion( "InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)") +AnnotationAssertion( "YYPNJNDODFVZLE-UHFFFAOYSA-N") +AnnotationAssertion( "100.11582") +AnnotationAssertion( "100.05243") +AnnotationAssertion( "CC(C)=CC(O)=O") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44433137") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720305") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:541-47-9") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:541-47-9") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020097") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17200891") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5370660") +AnnotationAssertion( "Patent:CN101391948") +AnnotationAssertion( "Patent:WO2012025270") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720305") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylbut-2-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "3,3-Dimethylacrylic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "3-Methyl-2-butenoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "3-Methylcrotonic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "SENECIC ACID") +AnnotationAssertion(Annotation( "ChemIDplus") "Senecioic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta,beta-Dimethacrylic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta,beta-Dimethylacrylic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Methylcrotonic acid") +AnnotationAssertion( "CHEBI:37127") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-methylbut-2-enoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (caesium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "caesium molecular entity") @@ -116884,6 +118387,38 @@ AnnotationAssertion( "EC 2.7.11.13 (protein kinase C) inhibitor") SubClassOf( ) +# Class: (O-phosphoserine) + +AnnotationAssertion( "A serine derivative that is serine substituted at the oxygen atom by a phosphono group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H8NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)") +AnnotationAssertion( "BZQFBWGGLXLEPQ-UHFFFAOYSA-N") +AnnotationAssertion( "185.07252") +AnnotationAssertion( "185.00892") +AnnotationAssertion( "NC(COP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:13037") +AnnotationAssertion( "CHEBI:26084") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726828") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17885-08-4") +AnnotationAssertion( "HMDB:HMDB0001721") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7693088") +AnnotationAssertion( "Wikipedia:Phosphoserine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-phosphonoserine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(phosphonooxy)propanoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "DL-serine dihydrogen phosphate") +AnnotationAssertion(Annotation( "ChemIDplus") "DL-serine, dihydrogen phosphate (ester)") +AnnotationAssertion(Annotation( "ChemIDplus") "phosphoserine") +AnnotationAssertion( "CHEBI:37712") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phosphoserine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (mixed diacylamine) AnnotationAssertion( "Any imide in which the acyl substituents are any two from carboacyl, sulfonyl and phosphoryl") @@ -117221,6 +118756,15 @@ AnnotationAssertion(rdfs:label "sul SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (thiosulfuric acid derivative) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfuric acid derivatives") +AnnotationAssertion( "CHEBI:37827") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiosulfuric acid derivative") +SubClassOf( ) + # Class: (pentane) AnnotationAssertion( "A straight chain alkane consisting of 5 carbon atoms.") @@ -117994,6 +119538,14 @@ AnnotationAssertion( "phosphorus-32 atom") SubClassOf( ) +# Class: (organic thiosulfate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:37996") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "organic thiosulfate") +SubClassOf( ) + # Class: (homopolymer macromolecule) AnnotationAssertion( "A macromolecule derived from one species of (real, implicit or hypothetical) monomer.") @@ -119958,6 +121510,7 @@ AnnotationAssertion( "acetonitrile") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -126166,6 +127719,7 @@ AnnotationAssertion( "hexafluoroacetone") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (dioxolane) @@ -129067,6 +130621,7 @@ AnnotationAssertion(rdfs:label "D-he SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (dideuterium oxide) @@ -138304,6 +139859,7 @@ AnnotationAssertion(rdfs:label "tri SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -142816,6 +144372,20 @@ AnnotationAssertion( "estrogen") SubClassOf( ) +# Class: (tetrasaccharide) + +AnnotationAssertion( "An oligosaccharide comprising four monomeric monosaccharide units.") +AnnotationAssertion( "CHEBI:26934") +AnnotationAssertion( "CHEBI:9503") +AnnotationAssertion( "KEGG:C06768") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrasaccharide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "tetrasaccharides") +AnnotationAssertion( "CHEBI:50126") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tetrasaccharide") +SubClassOf( ) + # Class: (trifluoromethyl group) AnnotationAssertion( "0") @@ -147470,6 +149040,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monofluorobenzene") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (ylide) @@ -149654,6 +151225,15 @@ AnnotationAssertion( "mitogen") SubClassOf( ) +# Class: (sterol methyltransferase inhibitor) + +AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of sterol methyltransferase.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:52303") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sterol methyltransferase inhibitor") +SubClassOf( ) + # Class: (1-NA-PP1) AnnotationAssertion( "0") @@ -150171,6 +151751,25 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-hydroxy carboxylic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C2H3O3R") +AnnotationAssertion( "75.04340") +AnnotationAssertion( "75.00822") +AnnotationAssertion( "OC([*])C(O)=O") +AnnotationAssertion( "CHEBI:1111") +AnnotationAssertion( "CHEBI:13592") +AnnotationAssertion( "KEGG:C02929") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy carboxylate") +AnnotationAssertion(Annotation( "ChEBI") "a 2-hydroxy carboxylic acid") +AnnotationAssertion( "CHEBI:52618") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-hydroxy carboxylic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (inorganic hydroxy compound) AnnotationAssertion( "chebi_ontology") @@ -150663,6 +152262,17 @@ AnnotationAssertion( "azamacrocycle") SubClassOf( ) +# Class: (L-asparagine derivative) + +AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-asparagine by a heteroatom.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:52987") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-asparagine derivative") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tin oxide) AnnotationAssertion( "A metal oxide containing tin and oxygen.") @@ -151400,6 +153010,47 @@ AnnotationAssertion( "ionic macromolecule") SubClassOf( ) +# Class: (all-cis-docosa-7,10,13,16-tetraenoic acid) + +AnnotationAssertion( "The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H36O2") +AnnotationAssertion( "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-") +AnnotationAssertion( "TWSWSIQAPQLDBP-DOFZRALJSA-N") +AnnotationAssertion( "332.521") +AnnotationAssertion( "332.27153") +AnnotationAssertion( "C(=C\\C/C=C\\C/C=C\\CCCCCC(O)=O)\\C/C=C\\CCCCC") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1914611") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28874-58-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28874-58-0") +AnnotationAssertion( "HMDB:HMDB0002226") +AnnotationAssertion( "KEGG:C16527") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030178") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11971947") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1532827") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17291553") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2538146") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3021726") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1914611") +AnnotationAssertion( "Wikipedia:Adrenic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7,10,13,16-Docosatetraenoic acid") +AnnotationAssertion(Annotation( "LIPID_MAPS") "7Z,10Z,13Z,16Z-docosatetraenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adrenic acid") +AnnotationAssertion(Annotation( "SUBMITTER") "adrenic acid") +AnnotationAssertion(Annotation( "ChEBI") "all-cis-7,10,13,16-docosatetraenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure") +AnnotationAssertion( "CHEBI:53487") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-cis-docosa-7,10,13,16-tetraenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2-methoxypropane) AnnotationAssertion( "An ether compound having methyl and isopropyl as the two alkyl groups.") @@ -154068,6 +155719,32 @@ AnnotationAssertion(rdfs:label "iso SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-oxoadipate(2-)) + +AnnotationAssertion( "Dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H6O5") +AnnotationAssertion( "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2") +AnnotationAssertion( "FGSBNBBHOZHUBO-UHFFFAOYSA-L") +AnnotationAssertion( "158.10880") +AnnotationAssertion( "158.02262") +AnnotationAssertion( "[O-]C(=O)CCCC(=O)C([O-])=O") +AnnotationAssertion( "MetaCyc:2K-ADIPATE") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxohexanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "MetaCyc") "2-keto-adipate") +AnnotationAssertion(Annotation( "MetaCyc") "2-ketoadipate") +AnnotationAssertion(Annotation( "UniProt") "2-oxoadipate") +AnnotationAssertion(Annotation( "ChEBI") "2-oxohexanedioic acid dianion") +AnnotationAssertion(Annotation( "MetaCyc") "alpha-ketoadipate") +AnnotationAssertion( "CHEBI:57499") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-oxoadipate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-dopa zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3.") @@ -154754,6 +156431,25 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (guanidinoacetic acid zwitterion) + +AnnotationAssertion( "Zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7N3O2") +AnnotationAssertion( "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)") +AnnotationAssertion( "BPMFZUMJYQTVII-UHFFFAOYSA-N") +AnnotationAssertion( "117.10660") +AnnotationAssertion( "117.05383") +AnnotationAssertion( "NC(=[NH2+])NCC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[amino(iminiumyl)methyl]amino}acetate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "guanidinoacetate") +AnnotationAssertion( "CHEBI:57742") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "guanidinoacetic acid zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-citrulline zwitterion) AnnotationAssertion( "Zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3.") @@ -155799,6 +157495,27 @@ AnnotationAssertion(rdfs:label "all SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (biliverdin(2-)) + +AnnotationAssertion( "Dicarboxylate anion of biliverdin; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C33H32N4O6") +AnnotationAssertion( "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15-") +AnnotationAssertion( "QBUVFDKTZJNUPP-BBROENKCSA-L") +AnnotationAssertion( "580.642") +AnnotationAssertion( "580.23328") +AnnotationAssertion( "C=1(/C=C/2\\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\\N=C(/C=C/4\\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "biliverdin IXalpha") +AnnotationAssertion(Annotation( "ChEBI") "biliverdin dianion") +AnnotationAssertion( "CHEBI:57991") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "biliverdin(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-glutamine zwitterion) AnnotationAssertion( "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") @@ -156163,6 +157880,25 @@ AnnotationAssertion(rdfs:label "car SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion) + +AnnotationAssertion( "Zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C12H21N3O8") +AnnotationAssertion( "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1") +AnnotationAssertion( "YTTRPBWEMMPYSW-HRRFRDKFSA-N") +AnnotationAssertion( "335.31040") +AnnotationAssertion( "335.13286") +AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine") +AnnotationAssertion( "CHEBI:58080") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N-phosphocreatinate(2-)) AnnotationAssertion( "Dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3.") @@ -156643,6 +158379,27 @@ AnnotationAssertion(rdfs:label "CTP SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N,N-dimethylglycine zwitterion) + +AnnotationAssertion( "An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H9NO2") +AnnotationAssertion( "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)") +AnnotationAssertion( "FFDGPVCHZBVARC-UHFFFAOYSA-N") +AnnotationAssertion( "103.11980") +AnnotationAssertion( "103.06333") +AnnotationAssertion( "C[NH+](C)CC([O-])=O") +AnnotationAssertion( "MetaCyc:DIMETHYL-GLYCINE") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(dimethylazaniumyl)acetate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(dimethylammonio)acetate") +AnnotationAssertion(Annotation( "UniProt") "N,N-dimethylglycine") +AnnotationAssertion( "CHEBI:58251") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N,N-dimethylglycine zwitterion") +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.") @@ -158029,6 +159786,22 @@ AnnotationAssertion(rdfs:label "2,3 SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-hydroxy carboxylate) + +AnnotationAssertion( "The conjugate base of a 2-hydroxy carboxylic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C2H2O3R") +AnnotationAssertion( "74.03550") +AnnotationAssertion( "74.00039") +AnnotationAssertion( "OC([*])C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a 2-hydroxy carboxylate") +AnnotationAssertion( "CHEBI:58896") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-hydroxy carboxylate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sphingosine-1-phosphocholine(1+)) AnnotationAssertion( "An ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3.") @@ -158997,6 +160770,17 @@ AnnotationAssertion(rdfs:label "cep SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (amino tetrasaccharide) + +AnnotationAssertion( "A tetrasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "amino tetrasaccharides") +AnnotationAssertion( "CHEBI:59412") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "amino tetrasaccharide") +SubClassOf( ) +SubClassOf( ) + # Class: (muramyl dipeptide) AnnotationAssertion( "A glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria.") @@ -160638,6 +162422,28 @@ AnnotationAssertion( "vinca alkaloid cation") SubClassOf( ) +# Class: (D-glucitol 6-phosphate(2-)) + +AnnotationAssertion( "Dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1") +AnnotationAssertion( "GACTWZZMVMUKNG-SLPGGIOYSA-L") +AnnotationAssertion( "260.13580") +AnnotationAssertion( "260.03082") +AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5566995") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-O-phosphonato-D-glucitol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "D-glucitol 6-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "D-glucitol 6-phosphate dianion") +AnnotationAssertion(Annotation( "UniProt") "D-sorbitol 6-phosphate") +AnnotationAssertion( "CHEBI:60084") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucitol 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sphingosine 1-phosphate(1-)) AnnotationAssertion( "The conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3.") @@ -162813,6 +164619,22 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (docosatetraenoic acid) + +AnnotationAssertion( "Any straight-chain, C22 fatty acid having four C=C double bonds.") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13420898") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "22:4") +AnnotationAssertion(Annotation( "ChEBI") "C22:4") +AnnotationAssertion(Annotation( "ChEBI") "docosatetraenoic acids") +AnnotationAssertion( "CHEBI:61205") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "docosatetraenoic 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.") @@ -163677,6 +165499,43 @@ AnnotationAssertion(rdfs:label "tri SubClassOf( ) SubClassOf( ) +# Class: (alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc) + +AnnotationAssertion( "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C31H52N2O23") +AnnotationAssertion( "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1") +AnnotationAssertion( "XBSNXOHQOTUENA-KRAHZTDDSA-N") +AnnotationAssertion( "820.74420") +AnnotationAssertion( "820.29609") +AnnotationAssertion( "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO") +AnnotationAssertion( "CHEBI:140914") +AnnotationAssertion( "GlyGen:G81971FM") +AnnotationAssertion( "GlyTouCan:G81971FM") +AnnotationAssertion( "KEGG:G00257") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15697247") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16133831") +AnnotationAssertion( "Wikipedia:CA19-9") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "CA19-9") +AnnotationAssertion(Annotation( "SUBMITTER") "CA19-9 antigen") +AnnotationAssertion(Annotation( "ChEBI") "NeuAcalpha2,3Galbeta1-3[Fucalpha1-4]GlcNAc") +AnnotationAssertion(Annotation( "SUBMITTER") "R-alpha-D-Gal-beta1,3-alpha-D-GlcNAc-(alpha1,4-Fuc)-beta1,3-D-Gal-alpha2,3-Neu5Ac") +AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/4,4,3/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4/a3-b1_a4-d1_b3-c2") +AnnotationAssertion(Annotation( "ChEBI") "carbohydrate antigen 19-9") +AnnotationAssertion(Annotation( "SUBMITTER") "sLeA") +AnnotationAssertion(Annotation( "ChEBI") "sialyl Lewis A") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "sialyl Lewis a antigen") +AnnotationAssertion(Annotation( "ChEBI") "sialyl-Lewis(A)") +AnnotationAssertion( "CHEBI:61793") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (monounsaturated fatty aldehyde) AnnotationAssertion( "Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain.") @@ -164117,6 +165976,32 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (S-sulfo-L-cysteinate(1-)) + +AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H6NO5S2") +AnnotationAssertion( "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1") +AnnotationAssertion( "NOKPBJYHPHHWAN-REOHCLBHSA-M") +AnnotationAssertion( "200.21300") +AnnotationAssertion( "199.96929") +AnnotationAssertion( "[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O") +AnnotationAssertion( "MetaCyc:SULFO-CYSTEINE") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-(sulfonatosulfanyl)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammonio-3-(sulfonatosulfanyl)propanoate") +AnnotationAssertion(Annotation( "SUBMITTER") "(R)-2-amino-3-(sulfothio)propanoate") +AnnotationAssertion(Annotation( "ChEBI") "S-sulfo-L-cysteinate") +AnnotationAssertion(Annotation( "ChEBI") "S-sulfo-L-cysteinate anion") +AnnotationAssertion(Annotation( "UniProt") "S-sulfo-L-cysteine") +AnnotationAssertion(Annotation( "ChEBI") "S-sulfo-L-cysteine(1-)") +AnnotationAssertion(Annotation( "ChEBI") "cytosine S-sulfate") +AnnotationAssertion( "CHEBI:62225") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-sulfo-L-cysteinate(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cardiolipin(2-)) AnnotationAssertion( "The organophosphate oxoanion that is the dianion formed from the phosphatidylglycerol cardiolipin by loss of an electron from each of the phospho groups.") @@ -165805,6 +167690,17 @@ AnnotationAssertion(rdfs:label "ald SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (hexitol derivative) + +AnnotationAssertion( "An alditol derivative that is formally obtained from a hexitol.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hexitol derivatives") +AnnotationAssertion( "CHEBI:63430") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexitol derivative") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (carbohydrate acid derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from a carbohydrate acid.") @@ -166029,6 +167925,17 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (tetrasaccharide derivative) + +AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from a tetrasaccharide.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "tetrasaccharide derivatives") +AnnotationAssertion( "CHEBI:63567") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tetrasaccharide derivative") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (trisaccharide derivative) AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from a trisaccharide.") @@ -172238,6 +174145,26 @@ AnnotationAssertion(rdfs:label "tet SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phosphonatooxyserine(2-)) + +AnnotationAssertion( "An organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H6NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2") +AnnotationAssertion( "BZQFBWGGLXLEPQ-UHFFFAOYSA-L") +AnnotationAssertion( "183.05660") +AnnotationAssertion( "182.99437") +AnnotationAssertion( "[NH3+]C(COP([O-])([O-])=O)C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumyl-3-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "2-ammonio-3-(phosphonatooxy)propanoate") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphonatooxyserine") +AnnotationAssertion( "CHEBI:67032") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phosphonatooxyserine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (S-adenosyl-L-methioninate) AnnotationAssertion( "A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group.") @@ -176396,6 +178323,32 @@ AnnotationAssertion(rdfs:label "rot SubClassOf( ) SubClassOf( ) +# Class: (lathosterone) + +AnnotationAssertion( "A cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C27H44O") +AnnotationAssertion( "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1") +AnnotationAssertion( "FLRPNSKUGCVRRB-IINKENNYSA-N") +AnnotationAssertion( "384.63770") +AnnotationAssertion( "384.33922") +AnnotationAssertion( "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15459-85-5") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16529801") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20178781") +AnnotationAssertion( "Patent:US2007219173") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3217975") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5alpha-cholest-7-en-3-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(5-alpha)-Cholest-7-en-3-one") +AnnotationAssertion(Annotation( "ChEBI") "(5alpha)-cholest-7-en-3-one") +AnnotationAssertion(Annotation( "UniProt") "5alpha-cholest-7-en-3-one") +AnnotationAssertion( "CHEBI:71550") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lathosterone") +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.") @@ -176428,6 +178381,18 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-oxo Delta(7)-steroid) + +AnnotationAssertion( "Any 3-oxo steroid which also contains a double bond between positions 7 and 8.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-keto Delta(7)-steroid") +AnnotationAssertion(Annotation( "ChEBI") "3-keto Delta(7)-steroids") +AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(7)-steroids") +AnnotationAssertion( "CHEBI:71598") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-oxo Delta(7)-steroid") +SubClassOf( ) + # 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.") @@ -176691,6 +178656,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:4 zwitterion") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylethanolamine 38:2 zwitterion) @@ -178114,6 +180080,29 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (tiglylglycine) + +AnnotationAssertion( "An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H11NO3") +AnnotationAssertion( "InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+") +AnnotationAssertion( "WRUSVQOKJIDBLP-HWKANZROSA-N") +AnnotationAssertion( "157.16710") +AnnotationAssertion( "157.07389") +AnnotationAssertion( "C\\C=C(/C)C(=O)NCC(O)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35842-45-6") +AnnotationAssertion( "HMDB:HMDB0000959") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2206218") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2E)-2-methylbut-2-enoyl]glycine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "N-Tiglylglycine") +AnnotationAssertion( "CHEBI:73018") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tiglylglycine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hemiaminal) AnnotationAssertion( "Any organic amino compound that has an amino group and a hydroxy group attached to the same carbon atom. Hemiaminals are intermediates in the formation of imines by addition of an amine to an aldehyde or ketone; those derived from primary amines are particularly unstable.") @@ -181508,6 +183497,43 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-nicotinoylglycine) + +AnnotationAssertion( "An N-acylglycine having nicotinoyl as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H8N2O3") +AnnotationAssertion( "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)") +AnnotationAssertion( "ZBSGKPYXQINNGF-UHFFFAOYSA-N") +AnnotationAssertion( "180.16070") +AnnotationAssertion( "180.05349") +AnnotationAssertion( "OC(=O)CNC(=O)c1cccnc1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8859") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:583-08-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:583-08-4") +AnnotationAssertion( "HMDB:HMDB0003269") +AnnotationAssertion( "KEGG:C05380") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14745162") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15620531") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16193536") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20853461") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3243933") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:699281") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7866544") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8859") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "N-(Pyridin-3-ylcarbonyl)glycine") +AnnotationAssertion(Annotation( "ChemIDplus") "N-Nicotinylglycine") +AnnotationAssertion(Annotation( "ChemIDplus") "Nicotinoylglycine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotinurate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotinuric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotinylglycine") +AnnotationAssertion( "CHEBI:7563") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-nicotinoylglycine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nifedipine) AnnotationAssertion( "0") @@ -186418,6 +188444,30 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (all-cis-docosa-7,10,13,16-tetraenoate) + +AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C22H35O2") +AnnotationAssertion( "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-") +AnnotationAssertion( "TWSWSIQAPQLDBP-DOFZRALJSA-M") +AnnotationAssertion( "331.513") +AnnotationAssertion( "331.26425") +AnnotationAssertion( "C(=C\\C/C=C\\C/C=C\\CCCCCC([O-])=O)\\C/C=C\\CCCCC") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(7Z,10Z,13Z,16Z)-docosatetraenoate") +AnnotationAssertion(Annotation( "SUBMITTER") "C22:4(omega-6)(1-)") +AnnotationAssertion(Annotation( "ChEBI") "adrenate") +AnnotationAssertion( "CHEBI:77225") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "all-cis-docosa-7,10,13,16-tetraenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +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).") @@ -187356,6 +189406,7 @@ AnnotationAssertion( "nitromethane") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -188253,6 +190304,23 @@ AnnotationAssertion(rdfs:label "foo SubClassOf( ) SubClassOf( ) +# Class: (food colour retention agent) + +AnnotationAssertion( "A food additive that intensifies, retains or stabilises the colour of a food.") +AnnotationAssertion( "Wikipedia:Colour_retention_agent") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "color retention agent") +AnnotationAssertion(Annotation( "ChEBI") "color retention agents") +AnnotationAssertion(Annotation( "ChEBI") "colour retention agent") +AnnotationAssertion(Annotation( "ChEBI") "colour retention agents") +AnnotationAssertion(Annotation( "ChEBI") "food color retention agent") +AnnotationAssertion(Annotation( "ChEBI") "food color retention agents") +AnnotationAssertion(Annotation( "ChEBI") "food colour retention agents") +AnnotationAssertion( "CHEBI:78006") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "food colour retention agent") +SubClassOf( ) + # Class: (food gelling agent) AnnotationAssertion( "A food additive that enhances the texture of a foodstuff by gel formation.") @@ -188371,6 +190439,22 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (docosatetraenoate) + +AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of docosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C22H35O2") +AnnotationAssertion( "331.5121") +AnnotationAssertion( "331.26371") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78069") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "docosatetraenoate") +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.") @@ -203996,6 +206080,25 @@ AnnotationAssertion( "phosphatidylcholine (P-36:2)") SubClassOf( ) +# Class: (O-dodecenoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine in which the acyl group specified is dodecenoyl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H35NO4") +AnnotationAssertion( "341.48550") +AnnotationAssertion( "341.25661") +AnnotationAssertion( "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-dodecenoylcarnitines") +AnnotationAssertion(Annotation( "ChEBI") "dodecenoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "dodecenoylcarnitines") +AnnotationAssertion( "CHEBI:86065") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-dodecenoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # 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.") @@ -206368,6 +208471,49 @@ AnnotationAssertion( "Ricin") SubClassOf( ) +# Class: (Pyridinoline) + +AnnotationAssertion( "0") +AnnotationAssertion( "C18H28N4O8") +AnnotationAssertion( "InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1") +AnnotationAssertion( "LCYXYLLJXMAEMT-SAXRGWBVSA-N") +AnnotationAssertion( "428.438") +AnnotationAssertion( "428.19071") +AnnotationAssertion( "O[C@@H](C[N+]=1C=C(C(C[C@H](N)C(O)=O)=C(O)C1)CC[C@H](N)C(O)=O)CC[C@H](N)C([O-])=O") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63800-01-1") +AnnotationAssertion( "HMDB:HMDB0000851") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10066644") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10220833") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10441478") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10505220") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11678886") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11869072") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12372096") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12600412") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12814623") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15338487") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15955452") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15978265") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:641035") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6879435") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7510346") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8185700") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8268758") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9316552") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9766899") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "(+)-pyridinoline") +AnnotationAssertion(Annotation( "HMDB") "1-(2S)-(+)-Pyridinoline") +AnnotationAssertion(Annotation( "HMDB") "4-((2S)-2-Amino-2-carboxyethyl)-1-((2R,5S)-5-amino-5-carboxy-2-hydroxypentyl)-3-((3S)-3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt") +AnnotationAssertion(Annotation( "HMDB") "4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(2R,5S)-5-amino-5-carboxylato-2-hydroxypentyl]-5-hydroxypyridin-1-ium") +AnnotationAssertion(Annotation( "HMDB") "Hydroxylysylpyridinoline") +AnnotationAssertion( "CHEBI:88539") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Pyridinoline") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Butylparaben) AnnotationAssertion( "0") @@ -206793,6 +208939,50 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Deoxypyridinoline) + +AnnotationAssertion( "0") +AnnotationAssertion( "C18H28N4O7") +AnnotationAssertion( "InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1") +AnnotationAssertion( "ZAHDXEIQWWLQQL-IHRRRGAJSA-N") +AnnotationAssertion( "412.438") +AnnotationAssertion( "412.19580") +AnnotationAssertion( "C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83462-55-9") +AnnotationAssertion( "HMDB:HMDB0000569") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10982756") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11805003") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12488435") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12595629") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15225370") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15968302") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16404967") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16583470") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16751696") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17022050") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17229003") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7987481") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8450043") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8581871") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "4-(2-Amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt stereoisomer") +AnnotationAssertion(Annotation( "HMDB") "4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxylatopropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium") +AnnotationAssertion(Annotation( "HMDB") "Deoxipyridinoline") +AnnotationAssertion(Annotation( "HMDB") "Deoxy-pyridinoline") +AnnotationAssertion(Annotation( "HMDB") "Deoxypiridinoline") +AnnotationAssertion(Annotation( "HMDB") "Deoxypirydynoline") +AnnotationAssertion(Annotation( "HMDB") "Deoxypyridinolone") +AnnotationAssertion(Annotation( "HMDB") "Deoxypyridoline") +AnnotationAssertion(Annotation( "HMDB") "Desoxypyridinoline") +AnnotationAssertion(Annotation( "HMDB") "Lysylpyridinoline") +AnnotationAssertion(Annotation( "HMDB") "N-(5-Amino-5-carboxypentyl)-3-hydroxy-4-(2-amino-2-carboxyethyl)-5-(3-amino-3-carboxypropyl)pyridine") +AnnotationAssertion( "CHEBI:89510") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Deoxypyridinoline") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Melanin) AnnotationAssertion( "0")