diff --git a/chebi_slim.obo b/chebi_slim.obo index 235c647..d148481 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2024-06-24/chebi_slim.owl +data-version: chebi/obophenotype/releases/2024-07-26/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 "2024-06-24" xsd:string +property_value: owl:versionInfo "2024-07-26" xsd:string [Term] id: CHEBI:100147 @@ -10670,6 +10670,7 @@ namespace: chebi_ontology def: "An ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-6',7',10,11-tetramethoxyemetan-2',5-diium" EXACT IUPAC_NAME [IUPAC] +synonym: "emetine" RELATED [UniProt] synonym: "emetine dication" RELATED [ChEBI] xref: MetaCyc:CPD-14817 xref: PMID:5985282 {source="Europe PMC"} @@ -11134,8 +11135,11 @@ xref: PMID:20351285 {source="Europe PMC"} xref: PMID:2981478 {source="Europe PMC"} xref: PMID:7310833 {source="ChEMBL"} xref: Wikipedia:Coenzyme_A -is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate -relationship: has_functional_parent CHEBI:16761 ! ADP +is_a: CHEBI:140325 ! secondary carboxamide +is_a: CHEBI:20706 ! 6-aminopurines +is_a: CHEBI:231540 ! nucleotide derivative +is_a: CHEBI:29256 ! thiol +relationship: has_functional_parent CHEBI:44672 ! 3'-phosphate-adenosine-5'-diphosphate relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite @@ -12766,6 +12770,7 @@ xref: CAS:1763-10-6 {source="ChemIDplus"} xref: CAS:1763-10-6 {source="KEGG COMPOUND"} xref: KEGG:C00154 xref: KNApSAcK:C00007462 +is_a: CHEBI:231546 ! saturated fatty acyl-CoA is_a: CHEBI:33184 ! long-chain fatty acyl-CoA is_a: CHEBI:65122 ! 3-substituted propionyl-CoA is_a: CHEBI:76194 ! palmitoyl bioconjugate @@ -14159,9 +14164,17 @@ synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG_COMPOUND] synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG_COMPOUND] xref: CAS:2646-35-7 {source="ChemIDplus"} xref: HMDB:HMDB0001068 -xref: KEGG:C00281 xref: KEGG:C05382 +xref: KNApSAcK:C00019575 xref: MetaCyc:D-SEDOHEPTULOSE-7-P +xref: PMID:13989902 {source="Europe PMC"} +xref: PMID:165386 {source="Europe PMC"} +xref: PMID:23514175 {source="Europe PMC"} +xref: PMID:33257730 {source="Europe PMC"} +xref: PMID:38029258 {source="Europe PMC"} +xref: PMID:3826613 {source="Europe PMC"} +xref: PMID:38685871 {source="Europe PMC"} +xref: PMID:5844826 {source="Europe PMC"} xref: Wikipedia:Sedoheptulose_7-phosphate is_a: CHEBI:35133 ! ketoheptose phosphate is_a: CHEBI:63403 ! sedoheptulose derivative @@ -28560,7 +28573,6 @@ synonym: "HCO-[CH2]3-CH(NH2)-COOH" RELATED [IUPAC] xref: Beilstein:1857434 {source="Beilstein"} xref: CAS:1962-83-0 {source="ChemIDplus"} xref: CAS:1962-83-0 {source="KEGG COMPOUND"} -xref: KEGG:C01475 is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: is_tautomer_of CHEBI:57988 ! allysine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -29381,7 +29393,6 @@ synonym: "aldehydo-D-galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[o2112h]/1/" RELATED [GlyTouCan] xref: Beilstein:1724619 {source="Beilstein"} -xref: GlyGen:G93924TT xref: GlyTouCan:G93924TT is_a: CHEBI:12936 ! D-galactose is_a: CHEBI:37662 ! aldehydo-galactose @@ -38309,7 +38320,8 @@ xref: PMID:16495773 {source="Europe PMC"} xref: PMID:21514367 {source="Europe PMC"} xref: PMID:21541677 {source="Europe PMC"} is_a: CHEBI:140325 ! secondary carboxamide -is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate +is_a: CHEBI:20706 ! 6-aminopurines +is_a: CHEBI:231540 ! nucleotide derivative is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_role CHEBI:62049 ! acyl donor @@ -44057,6 +44069,88 @@ xref: PMID:36738196 {source="Europe PMC"} xref: Wikipedia:T-type_calcium_channel is_a: CHEBI:38215 ! calcium channel blocker +[Term] +id: CHEBI:194428 +name: (S)-mevalonolactone +namespace: chebi_ontology +def: "A 4-hydroxy-4-methyloxan-2-one that has (S)-configuration." [] +subset: 3_STAR +synonym: "(+)-(S)-mevalonic acid lactone" RELATED [ChEBI] +synonym: "(+)-(S)-mevalonolactone" RELATED [ChEBI] +synonym: "(+)-mevalolactone" RELATED [ChEBI] +synonym: "(+)-mevalonolactone" RELATED [ChEBI] +synonym: "(4S)-4-hydroxy-4-methyloxan-2-one" RELATED [IUPAC] +synonym: "(4S)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC] +synonym: "(4S)-tetrahydro-4-hydroxy-4-methyl-2H-pyran-2-one" RELATED [ChEBI] +synonym: "(S)-(+)-mevalolactone" RELATED [ChEBI] +synonym: "L-mevalonolactone" RELATED [ChEBI] +synonym: "S-mevalonolactone" RELATED [ChEBI] +xref: CAS:19022-60-7 {source="PubChem"} +is_a: CHEBI:95115 ! 4-hydroxy-4-methyloxan-2-one +relationship: is_enantiomer_of CHEBI:67849 ! (R)-mevalonolactone +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYVXNLLUYHCIIH-LURJTMIESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "130.143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.06299" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@]1(O)CCOC(=O)C1" xsd:string + +[Term] +id: CHEBI:194429 +name: mevalonolactone +namespace: chebi_ontology +def: "A racemate comprising equimolar amounts of (R)-mevalonolactone and (S)-mevalonolactone." [] +subset: 3_STAR +synonym: "(+-)-mevalolactone" RELATED [ChEBI] +synonym: "(+-)-mevalonolactone" RELATED [ChEBI] +synonym: "(4RS)-4-hydroxy-4-methyloxan-2-one" RELATED [IUPAC] +synonym: "(4RS)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC] +synonym: "(RS)-mevalonolactone" RELATED [ChEBI] +synonym: "DL-mevalonic acid delta-lactone" RELATED [ChEBI] +synonym: "DL-mevalonic acid lactone" RELATED [ChEBI] +synonym: "DL-mevalonolactone" RELATED [ChEBI] +synonym: "mevalolactone" RELATED [ChEBI] +synonym: "mevalonic acid delta-lactone" RELATED [ChEBI] +synonym: "mevalonic acid lactone" RELATED [ChEBI] +synonym: "mevalonic lactone" RELATED [ChEBI] +synonym: "R,S-mevalonolactone" RELATED [ChEBI] +synonym: "rac-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC] +synonym: "rac-mevalonolactone" RELATED [ChEBI] +synonym: "racemic mevalonolactone" RELATED [ChEBI] +synonym: "RS-mevalonolactone" RELATED [ChEBI] +xref: CAS:674-26-0 {source="PubChem"} +xref: HMDB:HMDB0006024 +xref: KNApSAcK:C00062661 +xref: LINCS:LSM-6380 +xref: PMID:11522061 {source="Europe PMC"} +xref: PMID:12481687 {source="Europe PMC"} +xref: PMID:36745799 {source="Europe PMC"} +xref: PMID:9208099 {source="Europe PMC"} +is_a: CHEBI:60911 ! racemate +relationship: has_functional_parent CHEBI:25351 ! mevalonic acid +relationship: has_part CHEBI:194428 ! (S)-mevalonolactone +relationship: has_part CHEBI:67849 ! (R)-mevalonolactone +relationship: has_role CHEBI:194430 ! antimyopathic agent +relationship: has_role CHEBI:75767 ! animal metabolite +relationship: has_role CHEBI:84087 ! human urinary metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "130.143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.06299" xsd:string + +[Term] +id: CHEBI:194430 +name: antimyopathic agent +namespace: chebi_ontology +def: "A drug used to treat myopathy." [] +subset: 3_STAR +synonym: "antimyopathic agents" RELATED [ChEBI] +synonym: "antimyopathic drug" RELATED [ChEBI] +synonym: "antimyopathic drugs" RELATED [ChEBI] +xref: Wikipedia:Myopathy +is_a: CHEBI:23888 ! drug + [Term] id: CHEBI:194466 name: L-Lysine zwitterion @@ -47688,6 +47782,19 @@ 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:229668 +name: complement component 5 inhibitor +namespace: chebi_ontology +def: "Any inhibitor of complement component 5." [] +subset: 3_STAR +synonym: "C5 inhibitor" RELATED [ChEBI] +synonym: "C5 inhibitors" RELATED [ChEBI] +synonym: "complement component 5 inhibitors" RELATED [ChEBI] +xref: Wikipedia:Complement_component_5 +is_a: CHEBI:35222 ! inhibitor +is_a: CHEBI:52206 ! biochemical role + [Term] id: CHEBI:229684 name: fatty amide anion @@ -48301,6 +48408,24 @@ is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:8075 ! phenoxyacetic acid +[Term] +id: CHEBI:231534 +name: (S)-azetidine-2-carboxylate zwitterion +namespace: chebi_ontology +subset: 2_STAR +synonym: "(S)-azetidine-2-carboxylate" RELATED [UniProt] +xref: MetaCyc:CPD-20867 {source="SUBMITTER"} +xref: PMID:18487339 {source="SUBMITTER"} +is_a: CHEBI:35238 ! amino acid zwitterion +relationship: is_tautomer_of CHEBI:6198 ! (S)-azetidine-2-carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IADUEWIQBXOCDZ-VKHMYHEASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "101.105" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.04768" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C[NH2+][C@@]1(C([O-])=O)[H]" xsd:string + [Term] id: CHEBI:23154 name: chlorophenylethane @@ -48310,6 +48435,44 @@ subset: 3_STAR synonym: "chlorophenylethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon +[Term] +id: CHEBI:231540 +name: nucleotide derivative +namespace: chebi_ontology +def: "A nucleoside phosphate that is derived from a nucleotide." [] +subset: 3_STAR +synonym: "nucleotide derivatives" RELATED [ChEBI] +is_a: CHEBI:25608 ! nucleoside phosphate +relationship: has_functional_parent CHEBI:36976 ! nucleotide + +[Term] +id: CHEBI:231546 +name: saturated fatty acyl-CoA +namespace: chebi_ontology +def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any saturated fatty acid." [] +subset: 3_STAR +synonym: "saturated FA-CoA" RELATED [ChEBI] +synonym: "saturated fatty acyl CoA" RELATED [ChEBI] +synonym: "saturated fatty acyl-CoAs" RELATED [ChEBI] +synonym: "saturated fatty acyl-coenzyme A" RELATED [ChEBI] +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:77332 ! saturated fatty acyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "794.538" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "794.10230" 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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" xsd:string + +[Term] +id: CHEBI:231547 +name: unsaturated fatty aldehyde +namespace: chebi_ontology +def: "Any fatty aldehyde containing at least one C=C or C#C bond." [] +subset: 3_STAR +synonym: "unsaturated fatty aldehydes" RELATED [ChEBI] +is_a: CHEBI:35746 ! fatty aldehyde +relationship: has_functional_parent CHEBI:27208 ! unsaturated fatty acid + [Term] id: CHEBI:23155 name: chlorophenylethylene @@ -48318,6 +48481,82 @@ def: "A chlorohydrocarbon that is consists of ethylene in which one or more hydr subset: 3_STAR is_a: CHEBI:23115 ! chlorohydrocarbon +[Term] +id: CHEBI:231550 +name: azithromycin(2+) +namespace: chebi_ontology +def: "A tertiary ammonium ion resulting from the protonation of the two amino groups of azithromycin; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azoniacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC] +synonym: "azithromycin dication" RELATED [ChEBI] +is_a: CHEBI:137982 ! tertiary ammonium ion +relationship: is_conjugate_acid_of CHEBI:2955 ! azithromycin +property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H74N2O12" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MQTOSJVFKKJCRP-BICOPXKESA-P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "751.011" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "750.52308" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string + +[Term] +id: CHEBI:231553 +name: levofloxacin(1-) +namespace: chebi_ontology +def: "An oxo monocarboxylic acid anion that is the conjugate base of levofloxacin resulting from the deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "levofloxacin anion" RELATED [ChEBI] +is_a: CHEBI:35902 ! oxo monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:63598 ! levofloxacin +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H19FN3O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p-1/t10-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GSDSWSVVBLHKDQ-JTQLQIEISA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "360.366" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.13651" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O" xsd:string + +[Term] +id: CHEBI:231554 +name: flumetnicam +namespace: chebi_ontology +def: "A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4. It is a metabolite of flonicamid." [] +subset: 3_STAR +synonym: "4-(trifluoromethyl)-3-pyridinecarboxamide" RELATED [ChEBI] +synonym: "4-(trifluoromethyl)nicotinamide" RELATED [ChEBI] +synonym: "4-(trifluoromethyl)pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] +synonym: "4-trifluoromethylnicotinamide" RELATED [ChEBI] +synonym: "CGA-334942" RELATED [ChEBI] +synonym: "TFNA-AM" RELATED [ChEBI] +xref: CAS:158062-71-6 {source="ChEBI"} +xref: Pesticides:flumetnicam {source="Alan Wood's Pesticides"} +xref: PMID:21831390 {source="Europe PMC"} +xref: PMID:23016287 {source="Europe PMC"} +xref: PMID:27598508 {source="Europe PMC"} +xref: PMID:30704710 {source="Europe PMC"} +xref: PMID:32920390 {source="Europe PMC"} +xref: PMID:33247740 {source="Europe PMC"} +xref: PMID:35537031 {source="Europe PMC"} +xref: PMID:35904889 {source="Europe PMC"} +xref: PMID:36116312 {source="Europe PMC"} +xref: PMID:36417522 {source="Europe PMC"} +xref: PMID:36892702 {source="Europe PMC"} +xref: PMID:37575620 {source="Europe PMC"} +xref: PMID:38247140 {source="Europe PMC"} +is_a: CHEBI:140324 ! primary carboxamide +is_a: CHEBI:25529 ! pyridinecarboxamide +is_a: CHEBI:37143 ! organofluorine compound +relationship: has_functional_parent CHEBI:17154 ! nicotinamide +relationship: has_role CHEBI:24852 ! insecticide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5F3N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JUIWZYBJXUPIKF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "190.125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.03540" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C1=CN=CC=C1C(F)(F)F" xsd:string + [Term] id: CHEBI:23156 name: chlorophenylmethane @@ -48327,6 +48566,41 @@ subset: 3_STAR synonym: "chlorophenylmethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon +[Term] +id: CHEBI:231587 +name: cephaeline(2+) +namespace: chebi_ontology +def: "Major species at pH 7.3." [] +subset: 2_STAR +synonym: "cephaeline" RELATED [UniProt] +xref: MetaCyc:CPD-14816 {source="SUBMITTER"} +is_a: CHEBI:35274 ! ammonium ion derivative +relationship: is_conjugate_acid_of CHEBI:3533 ! cephaeline +property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H40N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTGZHCFJNDAHEN-OZEXIGSWSA-P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "468.637" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "468.29771" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC" xsd:string + +[Term] +id: CHEBI:231609 +name: (4-chloro-2-methylphenoxy)acetate +namespace: chebi_ontology +subset: 2_STAR +synonym: "(4-chloro-2-methylphenoxy)acetate" EXACT [UniProt] +xref: MetaCyc:CPD-10614 {source="SUBMITTER"} +is_a: CHEBI:23151 ! chlorophenoxyacetate anion +relationship: is_conjugate_base_of CHEBI:50099 ! (4-chloro-2-methylphenoxy)acetic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8ClO3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHKUVVPPKQRRBV-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "199.610" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.01675" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COC1=C(C=C(C=C1)Cl)C" xsd:string + [Term] id: CHEBI:23162 name: chloropropene @@ -54063,7 +54337,6 @@ namespace: chebi_ontology def: "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates." [] subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] -synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside phosphates" RELATED [ChEBI] xref: KEGG:C01329 is_a: CHEBI:25703 ! organic phosphate @@ -57398,6 +57671,7 @@ xref: Wikipedia:Sodium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:149552 ! emetic +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:79314 ! flame retardant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNa" xsd:string @@ -63841,6 +64115,7 @@ def: "A monochlorophenol substituted at the pare position by a chlorine atom." [ subset: 3_STAR synonym: "4-Chlorophenol" EXACT [KEGG_COMPOUND] synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC] +synonym: "4-chlorophenol" EXACT [UniProt] synonym: "p-Chlorophenol" RELATED [KEGG_COMPOUND] synonym: "p-chlorophenol" RELATED [ChEBI] synonym: "Parachlorophenol" RELATED [KEGG_COMPOUND] @@ -67777,6 +68052,7 @@ alt_id: CHEBI:20205 def: "A toluate that is the conjugate base of m-toluic acid." [] subset: 3_STAR synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC] +synonym: "3-methylbenzoate" RELATED [UniProt] synonym: "3-toluate" RELATED [ChEBI] synonym: "beta-bethylbenzoate" RELATED [ChEBI] synonym: "m-Methylbenzoate" RELATED [KEGG_COMPOUND] @@ -72463,6 +72739,7 @@ is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:78298 ! environmental contaminant +relationship: is_conjugate_base_of CHEBI:231550 ! azithromycin(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H72N2O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" xsd:string @@ -75550,6 +75827,7 @@ xref: Gmelin:3135 {source="Gmelin"} xref: MolBase:138 is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:36604 ! metal carbonyl +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 "C4NiO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4CO.Ni/c4*1-2;" xsd:string @@ -82309,6 +82587,7 @@ xref: Wikipedia:Potassium_Chloride is_a: CHEBI:190303 ! inorganic potassium salt is_a: CHEBI:26218 ! potassium salt is_a: CHEBI:36093 ! inorganic chloride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:33287 ! fertilizer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClK" xsd:string @@ -96803,6 +97082,7 @@ xref: PMID:6716976 {source="Europe PMC"} xref: Reaxys:100615 {source="Reaxys"} is_a: CHEBI:61692 ! pyridoisoquinoline relationship: has_parent_hydride CHEBI:36380 ! emetan +relationship: is_conjugate_base_of CHEBI:231587 ! cephaeline(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H38N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1" xsd:string @@ -98278,6 +98558,8 @@ name: hypoglycemic agent namespace: chebi_ontology def: "A drug which lowers the blood glucose level." [] subset: 3_STAR +synonym: "anti-hyperglycemic agent" RELATED [ChEBI] +synonym: "anti-hyperglycemic agents" RELATED [ChEBI] synonym: "antidiabetic" RELATED [ChEBI] synonym: "antihyperglycemic" RELATED [ChEBI] synonym: "antihyperglycemic agent" RELATED [ChEBI] @@ -105716,6 +105998,14 @@ subset: 3_STAR synonym: "adenosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:22256 ! adenosine phosphate +[Term] +id: CHEBI:37097 +name: adenosine 3'-phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "adenosine 3'-phosphates" RELATED [ChEBI] +is_a: CHEBI:22256 ! adenosine phosphate + [Term] id: CHEBI:371 name: (S)-1-pyrroline-5-carboxylic acid @@ -107313,8 +107603,8 @@ xref: Beilstein:2407201 {source="ChemIDplus"} xref: CAS:16561-29-8 {source="ChemIDplus"} xref: CAS:16561-29-8 {source="KEGG COMPOUND"} xref: Chemspider:25977 +xref: HMDB:HMDB0244744 xref: KEGG:C05151 -xref: KEGG:C09199 xref: KNApSAcK:C00003491 xref: LINCS:LSM-25630 xref: LIPID_MAPS_instance:LMPR0104330002 {source="LIPID MAPS"} @@ -107353,7 +107643,18 @@ xref: PMID:33254440 {source="Europe PMC"} xref: PMID:33268675 {source="Europe PMC"} xref: PMID:33291656 {source="Europe PMC"} xref: PMID:34234780 {source="Europe PMC"} +xref: PMID:34645824 {source="Europe PMC"} +xref: PMID:34890758 {source="Europe PMC"} +xref: PMID:35259405 {source="Europe PMC"} +xref: PMID:35457039 {source="Europe PMC"} xref: PMID:3593207 {source="Europe PMC"} +xref: PMID:36419617 {source="Europe PMC"} +xref: PMID:36618426 {source="Europe PMC"} +xref: PMID:36671729 {source="Europe PMC"} +xref: PMID:37114178 {source="Europe PMC"} +xref: PMID:37588597 {source="Europe PMC"} +xref: PMID:38004599 {source="Europe PMC"} +xref: PMID:38474055 {source="Europe PMC"} xref: Wikipedia:12-O-Tetradecanoylphorbol-13-acetate is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:37532 ! phorbol ester @@ -107841,7 +108142,6 @@ synonym: "aldehydo-L-galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydo-L-galactose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[o1221h]/1/" RELATED [GlyTouCan] xref: Beilstein:1724622 {source="Beilstein"} -xref: GlyGen:G36445ON xref: GlyTouCan:G36445ON is_a: CHEBI:37618 ! L-galactose is_a: CHEBI:37662 ! aldehydo-galactose @@ -107880,7 +108180,6 @@ synonym: "L-galactose" RELATED [UniProt] synonym: "WURCS=2.0/1,1,0/[a1221h-1x_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1423216 {source="Beilstein"} xref: CAS:15572-79-9 {source="KEGG COMPOUND"} -xref: GlyGen:G75623HL xref: GlyTouCan:G75623HL xref: Gmelin:1420663 {source="Gmelin"} xref: Reaxys:1423216 {source="Reaxys"} @@ -107903,7 +108202,6 @@ subset: 3_STAR synonym: "beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a1221h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1907370 {source="Beilstein"} -xref: GlyGen:G76622SI xref: GlyTouCan:G76622SI xref: Reaxys:1907370 {source="Reaxys"} is_a: CHEBI:37619 ! L-galactopyranose @@ -107976,7 +108274,6 @@ synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "L-glucopyranose" EXACT [UniProt] synonym: "WURCS=2.0/1,1,0/[a1211h-1x_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:2206321 {source="Beilstein"} -xref: GlyGen:G16038XU xref: GlyTouCan:G16038XU xref: Reaxys:2206321 {source="Reaxys"} is_a: CHEBI:37624 ! L-glucose @@ -107998,7 +108295,6 @@ subset: 3_STAR synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a1211h-1a_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1907372 {source="Beilstein"} -xref: GlyGen:G15768VA xref: GlyTouCan:G15768VA xref: Reaxys:1907372 {source="Reaxys"} is_a: CHEBI:37627 ! L-glucopyranose @@ -108020,7 +108316,6 @@ subset: 3_STAR synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a1211h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1907373 {source="Beilstein"} -xref: GlyGen:G59396XU xref: GlyTouCan:G59396XU xref: Reaxys:1907373 {source="Reaxys"} is_a: CHEBI:37627 ! L-glucopyranose @@ -116582,13 +116877,28 @@ xref: Pesticides:flonicamid {source="Alan Wood's Pesticides"} xref: PMID:20053120 {source="Europe PMC"} xref: PMID:24408346 {source="Europe PMC"} xref: PMID:24679799 {source="Europe PMC"} +xref: PMID:36500708 {source="Europe PMC"} +xref: PMID:36892702 {source="Europe PMC"} +xref: PMID:37027537 {source="Europe PMC"} +xref: PMID:37459992 {source="Europe PMC"} +xref: PMID:37462788 {source="Europe PMC"} +xref: PMID:37575620 {source="Europe PMC"} +xref: PMID:37804733 {source="Europe PMC"} +xref: PMID:37888656 {source="Europe PMC"} +xref: PMID:37904032 {source="Europe PMC"} +xref: PMID:38072526 {source="Europe PMC"} +xref: PMID:38235312 {source="Europe PMC"} +xref: PMID:38621543 {source="Europe PMC"} +xref: PMID:38786858 {source="Europe PMC"} xref: PPDB:321 xref: Reaxys:11343090 {source="Reaxys"} +is_a: CHEBI:140325 ! secondary carboxamide is_a: CHEBI:18379 ! nitrile is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:37143 ! organofluorine compound -relationship: has_functional_parent CHEBI:17154 ! nicotinamide -relationship: has_role CHEBI:24852 ! insecticide +relationship: has_functional_parent CHEBI:231554 ! flumetnicam +relationship: has_role CHEBI:136644 ! proinsecticide +relationship: has_role CHEBI:22583 ! antifeedant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -120175,6 +120485,7 @@ xref: PDBeChem:DOD is_a: CHEBI:15377 ! water is_a: CHEBI:76107 ! deuterated compound relationship: has_role CHEBI:197449 ! NMR solvent +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 "D2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O/h1H2/i/hD2" xsd:string @@ -121149,7 +121460,6 @@ synonym: "L-Galactose" RELATED [KEGG_COMPOUND] synonym: "WURCS=2.0/1,1,0/[a1221h-1a_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1723631 {source="Beilstein"} xref: CAS:15572-79-9 {source="KEGG COMPOUND"} -xref: GlyGen:G61899YO xref: GlyTouCan:G61899YO xref: KEGG:C01825 xref: MetaCyc:CPD-13428 @@ -122324,6 +122634,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.10443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCC[C@H]([NH3+])C(O)=O" xsd:string +[Term] +id: CHEBI:44672 +name: 3'-phosphate-adenosine-5'-diphosphate +namespace: chebi_ontology +def: "An adenosine 3'-phosphate that is ADP carrying a phospate group at the 3'-position. It is potent inhibitor of bovine pancreatic ribonuclease A." [] +subset: 3_STAR +synonym: "5'-diphosphoadenosine 3'-phosphate" RELATED [ChEBI] +synonym: "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl phosphono hydrogen phosphate" RELATED [PDBeChem] +synonym: "adenosine 3'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "adenosine 3'-phosphate 5'-diphosphate" RELATED [ChEBI] +xref: CAS:13400-10-7 {source="ChEBI"} +xref: PDBeChem:PAP +xref: PMID:10329690 {source="Europe PMC"} +xref: PMID:10441122 {source="Europe PMC"} +xref: PMID:3458707 {source="Europe PMC"} +xref: PMID:9070868 {source="Europe PMC"} +xref: PMID:9154942 {source="Europe PMC"} +is_a: CHEBI:37096 ! adenosine 5'-phosphate +is_a: CHEBI:37097 ! adenosine 3'-phosphate +relationship: has_functional_parent CHEBI:16761 ! ADP +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N5O13P3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GBBWIZKLHXYJOA-KQYNXXCUSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "507.181" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "506.99575" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" xsd:string + [Term] id: CHEBI:4469 name: (S)-amphetamine @@ -123273,7 +123611,6 @@ synonym: "WURCS=2.0/1,1,0/[a222h-1a_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1722195 {source="Beilstein"} xref: Beilstein:3587846 {source="Beilstein"} xref: Beilstein:6052585 {source="Beilstein"} -xref: GlyGen:G26756OQ xref: GlyTouCan:G26756OQ xref: Gmelin:2027190 {source="Gmelin"} xref: PDBeChem:RIB @@ -123770,8 +124107,8 @@ synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alp synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus] synonym: "Paclitaxel" EXACT [KEGG_COMPOUND] +synonym: "paclitaxel" EXACT [UniProt] synonym: "TAXOL" RELATED [PDBeChem] -synonym: "taxol" RELATED [UniProt] synonym: "Taxol A" RELATED [ChemIDplus] xref: CAS:33069-62-4 {source="ChemIDplus"} xref: CAS:33069-62-4 {source="KEGG COMPOUND"} @@ -126606,7 +126943,6 @@ synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPA synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a111h-1x_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1904879 {source="Beilstein"} -xref: GlyGen:G85582BO xref: GlyTouCan:G85582BO is_a: CHEBI:46997 ! L-ribose is_a: CHEBI:46998 ! ribofuranose @@ -126633,7 +126969,6 @@ synonym: "BETA-D-RIBOFURANOSYL" RELATED [PDBeChem] synonym: "WURCS=2.0/1,1,0/[a222h-1b_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1722194 {source="Beilstein"} xref: Beilstein:4291150 {source="Beilstein"} -xref: GlyGen:G15255MA xref: GlyTouCan:G15255MA xref: Gmelin:396976 {source="Gmelin"} xref: KEGG:C16639 @@ -126658,7 +126993,6 @@ synonym: "alpha-L-Rib" RELATED [JCBN] synonym: "alpha-L-ribofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a111h-1a_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:8977514 {source="Beilstein"} -xref: GlyGen:G40725TK xref: GlyTouCan:G40725TK is_a: CHEBI:47000 ! L-ribofuranose relationship: is_enantiomer_of CHEBI:45506 ! alpha-D-ribose @@ -126679,7 +127013,6 @@ synonym: "beta-L-Rib" RELATED [JCBN] synonym: "beta-L-ribofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a111h-1b_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1904882 {source="Beilstein"} -xref: GlyGen:G69976ZM xref: GlyTouCan:G69976ZM is_a: CHEBI:47000 ! L-ribofuranose relationship: is_enantiomer_of CHEBI:47002 ! beta-D-ribose @@ -126708,7 +127041,6 @@ synonym: "WURCS=2.0/1,1,0/[a222h-1x_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1904878 {source="Beilstein"} xref: CAS:50-69-1 {source="KEGG COMPOUND"} xref: CAS:613-83-2 {source="ChemIDplus"} -xref: GlyGen:G31080DL xref: GlyTouCan:G31080DL xref: Gmelin:364108 {source="Gmelin"} xref: KEGG:C00121 @@ -128100,8 +128432,7 @@ name: nucleotide conjugate namespace: chebi_ontology subset: 3_STAR synonym: "nucleotide conjugates" RELATED [ChEBI] -is_a: CHEBI:61120 ! nucleobase-containing molecular entity -relationship: has_functional_parent CHEBI:36976 ! nucleotide +is_a: CHEBI:231540 ! nucleotide derivative [Term] id: CHEBI:47787 @@ -131934,7 +132265,7 @@ synonym: "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosp synonym: "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester" RELATED [ChemIDplus] xref: Beilstein:4169611 {source="Beilstein"} xref: CAS:1256-10-6 {source="ChemIDplus"} -is_a: CHEBI:25604 ! nucleotide-(amino alcohol)s +is_a: CHEBI:35267 ! quaternary ammonium ion relationship: is_conjugate_acid_of CHEBI:16436 ! CDP-choline relationship: is_conjugate_acid_of CHEBI:58779 ! CDP-choline(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string @@ -132327,6 +132658,7 @@ synonym: "Eugenol methyl ether" RELATED [KEGG_COMPOUND] synonym: "Methyl eugenol" RELATED [ChemIDplus] synonym: "Methyleugenol" RELATED [ChemIDplus] synonym: "O-Methyleugenol" EXACT [KEGG_COMPOUND] +synonym: "O-methyleugenol" EXACT [UniProt] xref: BPDB:2504 xref: CAS:93-15-2 {source="KEGG COMPOUND"} xref: CAS:93-15-2 {source="ChemIDplus"} @@ -133693,6 +134025,7 @@ is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:78298 ! environmental contaminant +relationship: is_conjugate_acid_of CHEBI:231609 ! (4-chloro-2-methylphenoxy)acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" xsd:string @@ -149694,6 +150027,7 @@ synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(->4)-D-Glc" RELATED [HMDB] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI] synonym: "alpha-Neu5Ac-(2->3)-beta-delta-Gal-(1->4)-delta-Glc" RELATED [HMDB] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI] +synonym: "beta-D-glucopyranose, O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->4)-" RELATED [ChEBI] synonym: "GM3 carbohydrate moiety" RELATED [ChEBI] synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" EXACT [UniProt] synonym: "N-Acetylneuraminoyllactose" RELATED [HMDB] @@ -154744,7 +155078,7 @@ subset: 3_STAR synonym: "monounsaturated fatty acid aldehyde" RELATED [ChEBI] synonym: "monounsaturated fatty acid aldehydes" RELATED [ChEBI] synonym: "monounsaturated fatty aldehydes" RELATED [ChEBI] -is_a: CHEBI:35746 ! fatty aldehyde +is_a: CHEBI:231547 ! unsaturated fatty aldehyde [Term] id: CHEBI:61902 @@ -154823,6 +155157,57 @@ xref: PMID:9553048 {source="Europe PMC"} is_a: CHEBI:37554 ! fatty acyl-CoA relationship: is_conjugate_acid_of CHEBI:183509 ! branched-chain fatty acyl-CoA(4-) +[Term] +id: CHEBI:61917 +name: (R)-thalidomide +namespace: chebi_ontology +def: "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre." [] +subset: 3_STAR +synonym: "(+)-thalidomide" RELATED [ChemIDplus] +synonym: "(R)-(+)-thalidomide" RELATED [ChEBI] +synonym: "2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "D-thalidomide" RELATED [ChemIDplus] +synonym: "d-thalidomide" RELATED [ChemIDplus] +synonym: "R-(+)-thalidomide" RELATED [ChemIDplus] +xref: CAS:2614-06-4 {source="ChemIDplus"} +xref: Reaxys:5756815 {source="Reaxys"} +is_a: CHEBI:74947 ! 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione +relationship: has_role CHEBI:35717 ! sedative +relationship: is_enantiomer_of CHEBI:61918 ! (S)-thalidomide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UEJJHQNACJXSKW-SECBINFHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.22950" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.06406" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" xsd:string + +[Term] +id: CHEBI:61918 +name: (S)-thalidomide +namespace: chebi_ontology +def: "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre." [] +subset: 3_STAR +synonym: "(-)-thalidomide" RELATED [ChemIDplus] +synonym: "(S)-(-)-thalidomide" RELATED [ChEBI] +synonym: "(S)-thalidomide" EXACT [UniProt] +synonym: "2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "L-thalidomide" RELATED [ChemIDplus] +synonym: "l-thalidomide" RELATED [ChemIDplus] +synonym: "S-(-)-thalidomide" RELATED [ChemIDplus] +xref: CAS:841-67-8 {source="ChemIDplus"} +xref: Reaxys:5756816 {source="Reaxys"} +is_a: CHEBI:74947 ! 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione +relationship: has_role CHEBI:50905 ! teratogenic agent +relationship: is_enantiomer_of CHEBI:61917 ! (R)-thalidomide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UEJJHQNACJXSKW-VIFPVBQESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.22950" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.06406" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" xsd:string + [Term] id: CHEBI:61950 name: microtubule-stabilising agent @@ -154939,6 +155324,7 @@ xref: PMID:5041194 {source="Europe PMC"} xref: Reaxys:80678 {source="Reaxys"} is_a: CHEBI:38108 ! azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:38109 ! (R)-azetidine-2-carboxylic acid +relationship: is_tautomer_of CHEBI:231534 ! (S)-azetidine-2-carboxylate zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" xsd:string @@ -156738,6 +157124,7 @@ xref: Reaxys:8128158 {source="Reaxys"} xref: Wikipedia:Barium_chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:63320 ! barium salt +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:50509 ! potassium channel blocker property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BaCl2" xsd:string @@ -157425,6 +157812,7 @@ relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor +relationship: is_conjugate_acid_of CHEBI:231553 ! levofloxacin(1-) relationship: is_enantiomer_of CHEBI:46577 ! dextrofloxacin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H20FN3O4" xsd:string @@ -162511,9 +162899,9 @@ xref: KEGG:C07755 xref: MolBase:1868 xref: Reaxys:8128169 {source="Reaxys"} is_a: CHEBI:190297 ! inorganic magnesium salt -is_a: CHEBI:33975 ! magnesium salt is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:51234 ! magnesium halide +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 "Cl2Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" xsd:string @@ -163848,6 +164236,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "232.242" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.06366" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C2=C(C=CC=C2)C2=C3C(C=CN=C13)=CC=N2" xsd:string +[Term] +id: CHEBI:67849 +name: (R)-mevalonolactone +namespace: chebi_ontology +def: "A 4-hydroxy-4-methyloxan-2-one that has (R)-configuration. It is a natural product found in Phomopsis archeri." [] +subset: 3_STAR +synonym: "(-)-(R)-mevalonic acid lactone" RELATED [ChEBI] +synonym: "(-)-(R)-mevalonolactone" RELATED [ChEBI] +synonym: "(-)-mevalonolactone" RELATED [ChEBI] +synonym: "(4R)-4-hydroxy-4-methyloxan-2-one" RELATED [IUPAC] +synonym: "(4R)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-(-)-mevalonolactone" RELATED [ChEBI] +synonym: "D-mevalonic acid lactone" RELATED [ChEBI] +synonym: "D-mevalonolactone" RELATED [ChEBI] +synonym: "R-mevalonolactone" RELATED [ChEBI] +xref: CAS:19115-49-2 {source="ChEBI"} +xref: LINCS:LSM-6716 +xref: PMID:11667258 {source="Europe PMC"} +xref: PMID:20460804 {source="Europe PMC"} +xref: PMID:22905894 {source="Europe PMC"} +xref: PMID:23964677 {source="Europe PMC"} +xref: PMID:24431105 {source="Europe PMC"} +xref: PMID:32691474 {source="Europe PMC"} +xref: PMID:9208099 {source="Europe PMC"} +is_a: CHEBI:95115 ! 4-hydroxy-4-methyloxan-2-one +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:76946 ! fungal metabolite +relationship: is_enantiomer_of CHEBI:194428 ! (S)-mevalonolactone +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYVXNLLUYHCIIH-ZCFIWIBFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "130.143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.06299" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@]1(O)CCOC(=O)C1" xsd:string + [Term] id: CHEBI:6790 name: metalaxyl @@ -166962,7 +167386,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@@H]1[C@@H](OC( id: CHEBI:71365 name: rifampicin zwitterion namespace: chebi_ontology -def: "A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin." [] +def: "A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-4-ium-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate" EXACT IUPAC_NAME [IUPAC] synonym: "rifampicin" RELATED [UniProt] @@ -171225,6 +171649,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "456.50940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "456.22879" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" xsd:string +[Term] +id: CHEBI:74947 +name: 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione +namespace: chebi_ontology +def: "A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group." [] +subset: 3_STAR +synonym: "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:48589 ! piperidones +is_a: CHEBI:82851 ! phthalimides +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UEJJHQNACJXSKW-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.22950" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.06406" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1" xsd:string + [Term] id: CHEBI:74955 name: O(4)-phosphonatotyrosine(2-) @@ -177650,6 +178091,7 @@ namespace: chebi_ontology def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any saturated fatty acyl-CoA; major species at pH 7.3." [] subset: 3_STAR is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:231546 ! saturated fatty acyl-CoA property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31N7O17P3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "790.50700" xsd:string @@ -199346,6 +199788,93 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "240.43300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.98833" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=S)SSC(=S)N(C)C" xsd:string +[Term] +id: CHEBI:95115 +name: 4-hydroxy-4-methyloxan-2-one +namespace: chebi_ontology +def: "A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a methyl and hydroxy group at position 4." [] +subset: 3_STAR +synonym: "4-hydroxy-4-methyl-2-oxanone" RELATED [ChEBI] +synonym: "4-hydroxy-4-methyltetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC] +xref: PMID:31906298 {source="Europe PMC"} +is_a: CHEBI:26878 ! tertiary alcohol +is_a: CHEBI:75885 ! 2-pyranones +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 "C6H10O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYVXNLLUYHCIIH-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "130.143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.06299" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(O)CCOC(=O)C1" xsd:string + +[Term] +id: CHEBI:9513 +name: thalidomide +namespace: chebi_ontology +def: "A racemate comprising equimolar amounts of R- and S-thalidomide." [] +subset: 3_STAR +synonym: "(+-)-N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus] +synonym: "(+-)-thalidomide" RELATED [ChemIDplus] +synonym: "1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline" RELATED [ChemIDplus] +synonym: "2,6-dioxo-3-phthalimidopiperidine" RELATED [ChemIDplus] +synonym: "3-phthalimidoglutarimide" RELATED [ChemIDplus] +synonym: "alpha-(N-phthalimido)glutarimide" RELATED [ChemIDplus] +synonym: "alpha-N-phthalylglutaramide" RELATED [ChemIDplus] +synonym: "alpha-phthalimidoglutarimide" RELATED [ChemIDplus] +synonym: "Distaval" RELATED BRAND_NAME [ChemIDplus] +synonym: "K-17" RELATED BRAND_NAME [ChemIDplus] +synonym: "N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus] +synonym: "N-phthaloylglutamimide" RELATED [ChemIDplus] +synonym: "N-Phthalyl-glutaminsaeure-imid" RELATED [ChemIDplus] +synonym: "N-phthalylglutamic acid imide" RELATED [ChemIDplus] +synonym: "rac-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "Sedalis" RELATED BRAND_NAME [DrugBank] +synonym: "Softenon" RELATED BRAND_NAME [ChemIDplus] +synonym: "talidomida" RELATED INN [ChemIDplus] +synonym: "Talimol" RELATED BRAND_NAME [ChemIDplus] +synonym: "Thalidomide" EXACT [KEGG_COMPOUND] +synonym: "thalidomide" RELATED INN [ChemIDplus] +synonym: "thalidomidum" RELATED INN [ChemIDplus] +xref: CAS:50-35-1 {source="NIST Chemistry WebBook"} +xref: CAS:50-35-1 {source="KEGG COMPOUND"} +xref: CAS:50-35-1 {source="ChemIDplus"} +xref: DrugBank:DB01041 +xref: HMDB:HMDB0015175 +xref: KEGG:C07910 +xref: KEGG:D00754 +xref: LINCS:LSM-1914 +xref: Patent:GB768821 +xref: Patent:US2012142734 +xref: Patent:WO2013100657 +xref: PMID:11349879 {source="Europe PMC"} +xref: PMID:11803357 {source="Europe PMC"} +xref: PMID:12724820 {source="Europe PMC"} +xref: PMID:14689682 {source="Europe PMC"} +xref: PMID:17449064 {source="Europe PMC"} +xref: PMID:18925849 {source="Europe PMC"} +xref: PMID:21207098 {source="Europe PMC"} +xref: PMID:2694291 {source="Europe PMC"} +xref: PMID:8469046 {source="Europe PMC"} +xref: Reaxys:30233 {source="Reaxys"} +xref: Wikipedia:Thalidomide +is_a: CHEBI:60911 ! racemate +relationship: has_part CHEBI:61917 ! (R)-thalidomide +relationship: has_part CHEBI:61918 ! (S)-thalidomide +relationship: has_role CHEBI:35472 ! anti-inflammatory drug +relationship: has_role CHEBI:35610 ! antineoplastic agent +relationship: has_role CHEBI:35623 ! anticonvulsant +relationship: has_role CHEBI:35705 ! immunosuppressive agent +relationship: has_role CHEBI:35717 ! sedative +relationship: has_role CHEBI:35816 ! leprostatic drug +relationship: has_role CHEBI:48422 ! angiogenesis inhibitor +relationship: has_role CHEBI:50905 ! teratogenic agent +relationship: has_role CHEBI:50919 ! antiemetic +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.233" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.06406" xsd:string + [Term] id: CHEBI:9516 name: thapsigargin diff --git a/chebi_slim.owl b/chebi_slim.owl index c0fe786..8a9ecfd 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-06-24") + +Annotation(owl:versionInfo "2024-07-26") Declaration(Class()) Declaration(Class()) @@ -1398,6 +1398,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1557,7 +1560,6 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) -Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1636,6 +1638,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1679,9 +1682,18 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4369,6 +4381,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5164,6 +5177,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6704,6 +6718,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7120,6 +7136,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7413,6 +7430,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8658,6 +8676,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -20038,6 +20058,7 @@ AnnotationAssertion( "Europe PMC") "PMID:5985282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-6',7',10,11-tetramethoxyemetan-2',5-diium") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "emetine") AnnotationAssertion(Annotation( "ChEBI") "emetine dication") AnnotationAssertion( "CHEBI:149548") AnnotationAssertion( ) @@ -20521,11 +20542,14 @@ AnnotationAssertion(Annotation( "CHEBI:15346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coenzyme A") -SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetone) @@ -22184,6 +22208,7 @@ AnnotationAssertion(Annotation( "CHEBI:15525") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palmitoyl-CoA") +SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) @@ -23612,9 +23637,17 @@ AnnotationAssertion( "CHEBI:9083") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2646-35-7") AnnotationAssertion( "HMDB:HMDB0001068") -AnnotationAssertion( "KEGG:C00281") AnnotationAssertion( "KEGG:C05382") +AnnotationAssertion( "KNApSAcK:C00019575") AnnotationAssertion( "MetaCyc:D-SEDOHEPTULOSE-7-P") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13989902") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:165386") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23514175") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33257730") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38029258") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3826613") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38685871") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5844826") AnnotationAssertion( "Wikipedia:Sedoheptulose_7-phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-altro-hept-2-ulose 7-phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sedoheptulose 7-phosphate") @@ -38363,7 +38396,6 @@ AnnotationAssertion( "Beilstein") "Beilstein:1857434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1962-83-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1962-83-0") -AnnotationAssertion( "KEGG:C01475") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-6-oxohexanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Allysine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "allysine") @@ -39209,7 +39241,6 @@ AnnotationAssertion( "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:20956") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1724619") -AnnotationAssertion( "GlyGen:G93924TT") AnnotationAssertion( "GlyTouCan:G93924TT") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehydo-D-galacto-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehydo-D-galactose") @@ -48359,7 +48390,8 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl-CoA") SubClassOf( ) -SubClassOf( ) +SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -54280,6 +54312,91 @@ AnnotationAssertion( "T-type calcium channel blocker") SubClassOf( ) +# Class: ((S)-mevalonolactone) + +AnnotationAssertion( "A 4-hydroxy-4-methyloxan-2-one that has (S)-configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O3") +AnnotationAssertion( "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1") +AnnotationAssertion( "JYVXNLLUYHCIIH-LURJTMIESA-N") +AnnotationAssertion( "130.143") +AnnotationAssertion( "130.06299") +AnnotationAssertion( "C[C@]1(O)CCOC(=O)C1") +AnnotationAssertion(Annotation( "PubChem") "CAS:19022-60-7") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(+)-(S)-mevalonic acid lactone") +AnnotationAssertion(Annotation( "ChEBI") "(+)-(S)-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "(+)-mevalolactone") +AnnotationAssertion(Annotation( "ChEBI") "(+)-mevalonolactone") +AnnotationAssertion(Annotation( "IUPAC") "(4S)-4-hydroxy-4-methyloxan-2-one") +AnnotationAssertion(Annotation( "ChEBI") "(4S)-tetrahydro-4-hydroxy-4-methyl-2H-pyran-2-one") +AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-mevalolactone") +AnnotationAssertion(Annotation( "ChEBI") "L-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "S-mevalonolactone") +AnnotationAssertion( "CHEBI:194428") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-mevalonolactone") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (mevalonolactone) + +AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-mevalonolactone and (S)-mevalonolactone.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O3") +AnnotationAssertion( "130.143") +AnnotationAssertion( "130.06299") +AnnotationAssertion(Annotation( "PubChem") "CAS:674-26-0") +AnnotationAssertion( "HMDB:HMDB0006024") +AnnotationAssertion( "KNApSAcK:C00062661") +AnnotationAssertion( "LINCS:LSM-6380") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11522061") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12481687") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36745799") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9208099") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(+-)-mevalolactone") +AnnotationAssertion(Annotation( "ChEBI") "(+-)-mevalonolactone") +AnnotationAssertion(Annotation( "IUPAC") "(4RS)-4-hydroxy-4-methyloxan-2-one") +AnnotationAssertion(Annotation( "IUPAC") "(4RS)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one") +AnnotationAssertion(Annotation( "ChEBI") "(RS)-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "DL-mevalonic acid delta-lactone") +AnnotationAssertion(Annotation( "ChEBI") "DL-mevalonic acid lactone") +AnnotationAssertion(Annotation( "ChEBI") "DL-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "R,S-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "RS-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "mevalolactone") +AnnotationAssertion(Annotation( "ChEBI") "mevalonic acid delta-lactone") +AnnotationAssertion(Annotation( "ChEBI") "mevalonic acid lactone") +AnnotationAssertion(Annotation( "ChEBI") "mevalonic lactone") +AnnotationAssertion(Annotation( "ChEBI") "rac-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "racemic mevalonolactone") +AnnotationAssertion( "CHEBI:194429") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "mevalonolactone") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (antimyopathic agent) + +AnnotationAssertion( "A drug used to treat myopathy.") +AnnotationAssertion( "Wikipedia:Myopathy") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "antimyopathic agents") +AnnotationAssertion(Annotation( "ChEBI") "antimyopathic drug") +AnnotationAssertion(Annotation( "ChEBI") "antimyopathic drugs") +AnnotationAssertion( "CHEBI:194430") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "antimyopathic agent") +SubClassOf( ) + # Class: (L-Lysine zwitterion) AnnotationAssertion( "Primary zwitterion of L-Lysine present at the isoelectric point") @@ -57083,12 +57200,6 @@ AnnotationAssertion( "antifeedant") SubClassOf( ) -# Class: () - -AnnotationAssertion( ) -AnnotationAssertion( ) -AnnotationAssertion(owl:deprecated "true"^^xsd:boolean) - # Class: (antioxidant) AnnotationAssertion( "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.") @@ -58159,6 +58270,20 @@ AnnotationAssertion( "long-chain fatty acyl-L-carnitine") SubClassOf( ) +# Class: (complement component 5 inhibitor) + +AnnotationAssertion( "Any inhibitor of complement component 5.") +AnnotationAssertion( "Wikipedia:Complement_component_5") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "C5 inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "C5 inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "complement component 5 inhibitors") +AnnotationAssertion( "CHEBI:229668") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "complement component 5 inhibitor") +SubClassOf( ) +SubClassOf( ) + # Class: (fatty amide anion) AnnotationAssertion( "The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide.") @@ -58815,6 +58940,25 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((S)-azetidine-2-carboxylate zwitterion) + +AnnotationAssertion( "0") +AnnotationAssertion( "C4H7NO2") +AnnotationAssertion( "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1") +AnnotationAssertion( "IADUEWIQBXOCDZ-VKHMYHEASA-N") +AnnotationAssertion( "101.105") +AnnotationAssertion( "101.04768") +AnnotationAssertion( "C1C[NH2+][C@@]1(C([O-])=O)[H]") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-20867") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18487339") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(S)-azetidine-2-carboxylate") +AnnotationAssertion( "CHEBI:231534") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-azetidine-2-carboxylate zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chlorophenylethane) AnnotationAssertion( "Any chlorohydrocarbon that is phenylethane substituted by at least one chloro group at unspecified position.") @@ -58825,6 +58969,47 @@ AnnotationAssertion( "chlorophenylethane") SubClassOf( ) +# Class: (nucleotide derivative) + +AnnotationAssertion( "A nucleoside phosphate that is derived from a nucleotide.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "nucleotide derivatives") +AnnotationAssertion( "CHEBI:231540") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "nucleotide derivative") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (saturated fatty acyl-CoA) + +AnnotationAssertion( "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any saturated fatty acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H35N7O17P3SR") +AnnotationAssertion( "794.538") +AnnotationAssertion( "794.10230") +AnnotationAssertion( "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "saturated FA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acyl CoA") +AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acyl-coenzyme A") +AnnotationAssertion( "CHEBI:231546") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "saturated fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (unsaturated fatty aldehyde) + +AnnotationAssertion( "Any fatty aldehyde containing at least one C=C or C#C bond.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "unsaturated fatty aldehydes") +AnnotationAssertion( "CHEBI:231547") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "unsaturated fatty aldehyde") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chlorophenylethylene) AnnotationAssertion( "A chlorohydrocarbon that is consists of ethylene in which one or more hydrogens are replaced by chlorophenyl groups.") @@ -58834,6 +59019,85 @@ AnnotationAssertion( "chlorophenylethylene") SubClassOf( ) +# Class: (azithromycin(2+)) + +AnnotationAssertion( "A tertiary ammonium ion resulting from the protonation of the two amino groups of azithromycin; major species at pH 7.3.") +AnnotationAssertion( "+2") +AnnotationAssertion( "C38H74N2O12") +AnnotationAssertion( "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1") +AnnotationAssertion( "MQTOSJVFKKJCRP-BICOPXKESA-P") +AnnotationAssertion( "751.011") +AnnotationAssertion( "750.52308") +AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azoniacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "azithromycin dication") +AnnotationAssertion( "CHEBI:231550") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "azithromycin(2+)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (levofloxacin(1-)) + +AnnotationAssertion( "An oxo monocarboxylic acid anion that is the conjugate base of levofloxacin resulting from the deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C18H19FN3O4") +AnnotationAssertion( "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p-1/t10-/m0/s1") +AnnotationAssertion( "GSDSWSVVBLHKDQ-JTQLQIEISA-M") +AnnotationAssertion( "360.366") +AnnotationAssertion( "360.13651") +AnnotationAssertion( "C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "levofloxacin anion") +AnnotationAssertion( "CHEBI:231553") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "levofloxacin(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (flumetnicam) + +AnnotationAssertion( "A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4. It is a metabolite of flonicamid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H5F3N2O") +AnnotationAssertion( "InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)") +AnnotationAssertion( "JUIWZYBJXUPIKF-UHFFFAOYSA-N") +AnnotationAssertion( "190.125") +AnnotationAssertion( "190.03540") +AnnotationAssertion( "NC(=O)C1=CN=CC=C1C(F)(F)F") +AnnotationAssertion(Annotation( "ChEBI") "CAS:158062-71-6") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21831390") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016287") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27598508") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30704710") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32920390") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33247740") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35537031") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35904889") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36116312") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36417522") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36892702") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37575620") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38247140") +AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:flumetnicam") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(trifluoromethyl)pyridine-3-carboxamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-(trifluoromethyl)-3-pyridinecarboxamide") +AnnotationAssertion(Annotation( "ChEBI") "4-(trifluoromethyl)nicotinamide") +AnnotationAssertion(Annotation( "ChEBI") "4-trifluoromethylnicotinamide") +AnnotationAssertion(Annotation( "ChEBI") "CGA-334942") +AnnotationAssertion(Annotation( "ChEBI") "TFNA-AM") +AnnotationAssertion( "CHEBI:231554") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "flumetnicam") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chlorophenylmethane) AnnotationAssertion( "A chlorohydrocarbon that is phenylmethane substituted by a chloro group at unspecified position.") @@ -58844,6 +59108,43 @@ AnnotationAssertion( "chlorophenylmethane") SubClassOf( ) +# Class: (cephaeline(2+)) + +AnnotationAssertion( "Major species at pH 7.3.") +AnnotationAssertion( "+2") +AnnotationAssertion( "C28H40N2O4") +AnnotationAssertion( "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1") +AnnotationAssertion( "DTGZHCFJNDAHEN-OZEXIGSWSA-P") +AnnotationAssertion( "468.637") +AnnotationAssertion( "468.29771") +AnnotationAssertion( "C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-14816") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "cephaeline") +AnnotationAssertion( "CHEBI:231587") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cephaeline(2+)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((4-chloro-2-methylphenoxy)acetate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C9H8ClO3") +AnnotationAssertion( "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1") +AnnotationAssertion( "WHKUVVPPKQRRBV-UHFFFAOYSA-M") +AnnotationAssertion( "199.610") +AnnotationAssertion( "199.01675") +AnnotationAssertion( "[O-]C(=O)COC1=C(C=C(C=C1)Cl)C") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-10614") +AnnotationAssertion(Annotation( "UniProt") "(4-chloro-2-methylphenoxy)acetate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:231609") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(4-chloro-2-methylphenoxy)acetate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (chloropropene) AnnotationAssertion( "Any chloroalkene that is propene substituted by at least one chloro group at unspecified position.") @@ -64998,7 +65299,6 @@ AnnotationAssertion( "KEGG:C01329") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NMP") -AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside monophosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside phosphates") AnnotationAssertion( "CHEBI:25608") AnnotationAssertion( ) @@ -68584,6 +68884,7 @@ AnnotationAssertion(rdfs:label "sod SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium molecular entity) @@ -75265,6 +75566,7 @@ AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0295") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Chlorophenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chlorophenol") +AnnotationAssertion(Annotation( "UniProt") "4-chlorophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Parachlorophenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Chlorophenol") @@ -79280,6 +79582,7 @@ AnnotationAssertion( "UM-BBD") "UM-BBD_compID:c0243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylbenzoate") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "3-methylbenzoate") AnnotationAssertion(Annotation( "ChEBI") "3-toluate") AnnotationAssertion(Annotation( "ChEBI") "beta-bethylbenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Methylbenzoate") @@ -84091,6 +84394,7 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (choline phosphate(1-)) @@ -87294,6 +87598,7 @@ AnnotationAssertion( "tetracarbonylnickel") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalamin) @@ -94267,6 +94572,7 @@ AnnotationAssertion(rdfs:label "pot SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CCCP) @@ -109459,6 +109765,7 @@ AnnotationAssertion( "cephaeline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (central nervous system stimulant) @@ -111017,6 +111324,8 @@ SubClassOf( "A drug which lowers the blood glucose level.") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "anti-hyperglycemic agent") +AnnotationAssertion(Annotation( "ChEBI") "anti-hyperglycemic agents") AnnotationAssertion(Annotation( "ChEBI") "antidiabetic") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic agent") @@ -118926,6 +119235,15 @@ AnnotationAssertion( "adenosine 5'-phosphate") SubClassOf( ) +# Class: (adenosine 3'-phosphate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "adenosine 3'-phosphates") +AnnotationAssertion( "CHEBI:37097") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "adenosine 3'-phosphate") +SubClassOf( ) + # Class: ((S)-1-pyrroline-5-carboxylic acid) AnnotationAssertion( "A 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration.") @@ -120610,8 +120928,8 @@ AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16561-29-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16561-29-8") AnnotationAssertion( "Chemspider:25977") +AnnotationAssertion( "HMDB:HMDB0244744") AnnotationAssertion( "KEGG:C05151") -AnnotationAssertion( "KEGG:C09199") AnnotationAssertion( "KNApSAcK:C00003491") AnnotationAssertion( "LINCS:LSM-25630") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0104330002") @@ -120650,7 +120968,18 @@ AnnotationAssertion(Annotation( "Europe PMC") "PMID:33268675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33291656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34234780") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34645824") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34890758") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35259405") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35457039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3593207") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36419617") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36618426") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36671729") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37114178") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37588597") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38004599") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38474055") AnnotationAssertion( "Wikipedia:12-O-Tetradecanoylphorbol-13-acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate") AnnotationAssertion( "chebi_ontology") @@ -121166,7 +121495,6 @@ AnnotationAssertion( "180.06339") AnnotationAssertion( "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1724622") -AnnotationAssertion( "GlyGen:G36445ON") AnnotationAssertion( "GlyTouCan:G36445ON") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehydo-L-galacto-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehydo-L-galactose") @@ -121207,7 +121535,6 @@ AnnotationAssertion( "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1423216") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15572-79-9") -AnnotationAssertion( "GlyGen:G75623HL") AnnotationAssertion( "GlyTouCan:G75623HL") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1420663") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1423216") @@ -121233,7 +121560,6 @@ AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907370") -AnnotationAssertion( "GlyGen:G76622SI") AnnotationAssertion( "GlyTouCan:G76622SI") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907370") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-galactopyranose") @@ -121309,7 +121635,6 @@ AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2206321") -AnnotationAssertion( "GlyGen:G16038XU") AnnotationAssertion( "GlyTouCan:G16038XU") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2206321") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glucopyranose") @@ -121333,7 +121658,6 @@ AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907372") -AnnotationAssertion( "GlyGen:G15768VA") AnnotationAssertion( "GlyTouCan:G15768VA") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907372") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-L-glucopyranose") @@ -121356,7 +121680,6 @@ AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907373") -AnnotationAssertion( "GlyGen:G59396XU") AnnotationAssertion( "GlyTouCan:G59396XU") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907373") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-glucopyranose") @@ -130410,6 +130733,19 @@ AnnotationAssertion( "Europe PMC") "PMID:20053120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24408346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24679799") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36500708") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36892702") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37027537") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37459992") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37462788") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37575620") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37804733") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37888656") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37904032") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38072526") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38235312") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38621543") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38786858") AnnotationAssertion( "PPDB:321") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:flonicamid") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343090") @@ -130419,13 +130755,15 @@ AnnotationAssertion( "CHEBI:39291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flonicamid") +SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (organotin acaricide) @@ -134128,6 +134466,7 @@ AnnotationAssertion(rdfs:label "did SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (4'-epidoxorubicinium) @@ -135120,7 +135459,6 @@ AnnotationAssertion( "CHEBI:6222") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723631") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15572-79-9") -AnnotationAssertion( "GlyGen:G61899YO") AnnotationAssertion( "GlyTouCan:G61899YO") AnnotationAssertion( "KEGG:C01825") AnnotationAssertion( "MetaCyc:CPD-13428") @@ -136329,6 +136667,35 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3'-phosphate-adenosine-5'-diphosphate) + +AnnotationAssertion( "An adenosine 3'-phosphate that is ADP carrying a phospate group at the 3'-position. It is potent inhibitor of bovine pancreatic ribonuclease A.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H16N5O13P3") +AnnotationAssertion( "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1") +AnnotationAssertion( "GBBWIZKLHXYJOA-KQYNXXCUSA-N") +AnnotationAssertion( "507.181") +AnnotationAssertion( "506.99575") +AnnotationAssertion( "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O") +AnnotationAssertion(Annotation( "ChEBI") "CAS:13400-10-7") +AnnotationAssertion( "PDBeChem:PAP") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10329690") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10441122") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3458707") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9070868") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9154942") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 3'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "5'-diphosphoadenosine 3'-phosphate") +AnnotationAssertion(Annotation( "PDBeChem") "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl phosphono hydrogen phosphate") +AnnotationAssertion(Annotation( "ChEBI") "adenosine 3'-phosphate 5'-diphosphate") +AnnotationAssertion( "CHEBI:44672") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3'-phosphate-adenosine-5'-diphosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((S)-amphetamine) AnnotationAssertion( "A 1-phenylpropan-2-amine that has S configuration.") @@ -137298,7 +137665,6 @@ AnnotationAssertion( "Beilstein") "Beilstein:1722195") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587846") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6052585") -AnnotationAssertion( "GlyGen:G26756OQ") AnnotationAssertion( "GlyTouCan:G26756OQ") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2027190") AnnotationAssertion( "PDBeChem:RIB") @@ -137821,12 +138187,12 @@ AnnotationAssertion( "Wikipedia:Paclitaxel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paclitaxel") +AnnotationAssertion(Annotation( "UniProt") "paclitaxel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester") AnnotationAssertion(Annotation( "ChemIDplus") "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine") AnnotationAssertion(Annotation( "PDBeChem") "TAXOL") AnnotationAssertion(Annotation( "ChemIDplus") "Taxol A") -AnnotationAssertion(Annotation( "UniProt") "taxol") AnnotationAssertion( "CHEBI:45863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paclitaxel") @@ -140768,7 +141134,6 @@ AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904879") -AnnotationAssertion( "GlyGen:G85582BO") AnnotationAssertion( "GlyTouCan:G85582BO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-ribofuranose") AnnotationAssertion( "chebi_ontology") @@ -140794,7 +141159,6 @@ AnnotationAssertion( "CHEBI:47001") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722194") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4291150") -AnnotationAssertion( "GlyGen:G15255MA") AnnotationAssertion( "GlyTouCan:G15255MA") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:396976") AnnotationAssertion( "KEGG:C16639") @@ -140822,7 +141186,6 @@ AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8977514") -AnnotationAssertion( "GlyGen:G40725TK") AnnotationAssertion( "GlyTouCan:G40725TK") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-L-ribofuranose") AnnotationAssertion( "chebi_ontology") @@ -140844,7 +141207,6 @@ AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904882") -AnnotationAssertion( "GlyGen:G69976ZM") AnnotationAssertion( "GlyTouCan:G69976ZM") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-ribofuranose") AnnotationAssertion( "chebi_ontology") @@ -140871,7 +141233,6 @@ AnnotationAssertion( "Beilstein") "Beilstein:1904878") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-69-1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:613-83-2") -AnnotationAssertion( "GlyGen:G31080DL") AnnotationAssertion( "GlyTouCan:G31080DL") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364108") AnnotationAssertion( "KEGG:C00121") @@ -142310,8 +142671,7 @@ AnnotationAssertion(Annotation( "CHEBI:47784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleotide conjugate") -SubClassOf( ) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ) # Class: (11-oxo steroid) @@ -146343,7 +146703,7 @@ AnnotationAssertion(Annotation( "CHEBI:49086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP-choline(1+)") -SubClassOf( ) +SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -146748,6 +147108,7 @@ AnnotationAssertion( "KNApSAcK:C00002741") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Methyleugenol") +AnnotationAssertion(Annotation( "UniProt") "O-methyleugenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dimethoxy-4-(2-propenyl)benzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eugenol methyl ether") @@ -148169,6 +148530,7 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-methyl-N-nitrosourea) @@ -165000,6 +165362,7 @@ AnnotationAssertion(Annotation( "ChEBI") "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc") AnnotationAssertion(Annotation( "HMDB") "alpha-Neu5Ac-(2->3)-beta-delta-Gal-(1->4)-delta-Glc") AnnotationAssertion(Annotation( "ChEBI") "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp") +AnnotationAssertion(Annotation( "ChEBI") "beta-D-glucopyranose, O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->4)-") AnnotationAssertion( "CHEBI:59226") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose") @@ -170290,7 +170653,7 @@ AnnotationAssertion(Annotation( "CHEBI:61870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monounsaturated fatty aldehyde") -SubClassOf( ) +SubClassOf( ) # Class: (hydroxy fatty acyl-CoA) @@ -170373,6 +170736,59 @@ AnnotationAssertion(rdfs:label "bra SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((R)-thalidomide) + +AnnotationAssertion( "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H10N2O4") +AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1") +AnnotationAssertion( "UEJJHQNACJXSKW-SECBINFHSA-N") +AnnotationAssertion( "258.22950") +AnnotationAssertion( "258.06406") +AnnotationAssertion( "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2614-06-4") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5756815") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(+)-thalidomide") +AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "D-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "R-(+)-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "d-thalidomide") +AnnotationAssertion( "CHEBI:61917") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-thalidomide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((S)-thalidomide) + +AnnotationAssertion( "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H10N2O4") +AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1") +AnnotationAssertion( "UEJJHQNACJXSKW-VIFPVBQESA-N") +AnnotationAssertion( "258.22950") +AnnotationAssertion( "258.06406") +AnnotationAssertion( "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:841-67-8") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5756816") +AnnotationAssertion(Annotation( "UniProt") "(S)-thalidomide") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(-)-thalidomide") +AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "L-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "S-(-)-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "l-thalidomide") +AnnotationAssertion( "CHEBI:61918") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-thalidomide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (microtubule-stabilising agent) AnnotationAssertion( "Any substance that interacts with tubulin to promote polymerisation of microtubules.") @@ -170503,6 +170919,7 @@ AnnotationAssertion( "(S)-azetidine-2-carboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (lecithin) @@ -172384,6 +172801,7 @@ AnnotationAssertion( "barium chloride") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barium salt) @@ -173110,6 +173528,7 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linezolid) @@ -178421,9 +178840,9 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium dichloride") SubClassOf( ) -SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (malic acid) @@ -179814,6 +180233,43 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((R)-mevalonolactone) + +AnnotationAssertion( "A 4-hydroxy-4-methyloxan-2-one that has (R)-configuration. It is a natural product found in Phomopsis archeri.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O3") +AnnotationAssertion( "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1") +AnnotationAssertion( "JYVXNLLUYHCIIH-ZCFIWIBFSA-N") +AnnotationAssertion( "130.143") +AnnotationAssertion( "130.06299") +AnnotationAssertion( "C[C@@]1(O)CCOC(=O)C1") +AnnotationAssertion(Annotation( "ChEBI") "CAS:19115-49-2") +AnnotationAssertion( "LINCS:LSM-6716") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11667258") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20460804") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905894") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23964677") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24431105") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32691474") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9208099") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-mevalonic acid lactone") +AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "(-)-mevalonolactone") +AnnotationAssertion(Annotation( "IUPAC") "(4R)-4-hydroxy-4-methyloxan-2-one") +AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "D-mevalonic acid lactone") +AnnotationAssertion(Annotation( "ChEBI") "D-mevalonolactone") +AnnotationAssertion(Annotation( "ChEBI") "R-mevalonolactone") +AnnotationAssertion( "CHEBI:67849") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-mevalonolactone") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (metalaxyl) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops.") @@ -183025,7 +183481,7 @@ SubClassOf( ObjectSomeValuesFrom( (rifampicin zwitterion) -AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin.") +AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C43H58N4O12") AnnotationAssertion( "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1") @@ -187484,6 +187940,24 @@ AnnotationAssertion(rdfs:label "1-a SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione) + +AnnotationAssertion( "A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H10N2O4") +AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)") +AnnotationAssertion( "UEJJHQNACJXSKW-UHFFFAOYSA-N") +AnnotationAssertion( "258.22950") +AnnotationAssertion( "258.06406") +AnnotationAssertion( "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:74947") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") +SubClassOf( ) +SubClassOf( ) + # Class: (O(4)-phosphonatotyrosine(2-)) AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine") @@ -194206,6 +194680,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated fatty acyl-CoA(4-)") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (olanzapine) @@ -216850,6 +217325,95 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4-hydroxy-4-methyloxan-2-one) + +AnnotationAssertion( "A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a methyl and hydroxy group at position 4.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H10O3") +AnnotationAssertion( "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3") +AnnotationAssertion( "JYVXNLLUYHCIIH-UHFFFAOYSA-N") +AnnotationAssertion( "130.143") +AnnotationAssertion( "130.06299") +AnnotationAssertion( "CC1(O)CCOC(=O)C1") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31906298") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-4-methyltetrahydro-2H-pyran-2-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-4-methyl-2-oxanone") +AnnotationAssertion( "CHEBI:95115") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4-hydroxy-4-methyloxan-2-one") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (thalidomide) + +AnnotationAssertion( "A racemate comprising equimolar amounts of R- and S-thalidomide.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H10N2O4") +AnnotationAssertion( "258.233") +AnnotationAssertion( "258.06406") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-35-1") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-35-1") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-35-1") +AnnotationAssertion( "DrugBank:DB01041") +AnnotationAssertion( "HMDB:HMDB0015175") +AnnotationAssertion( "KEGG:C07910") +AnnotationAssertion( "KEGG:D00754") +AnnotationAssertion( "LINCS:LSM-1914") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11349879") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11803357") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12724820") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14689682") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17449064") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18925849") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21207098") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2694291") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8469046") +AnnotationAssertion( "Patent:GB768821") +AnnotationAssertion( "Patent:US2012142734") +AnnotationAssertion( "Patent:WO2013100657") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:30233") +AnnotationAssertion( "Wikipedia:Thalidomide") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thalidomide") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-(2,6-dioxo-3-piperidyl)phthalimide") +AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline") +AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dioxo-3-phthalimidopiperidine") +AnnotationAssertion(Annotation( "ChemIDplus") "3-phthalimidoglutarimide") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Distaval") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "K-17") +AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,6-dioxo-3-piperidyl)phthalimide") +AnnotationAssertion(Annotation( "ChemIDplus") "N-Phthalyl-glutaminsaeure-imid") +AnnotationAssertion(Annotation( "ChemIDplus") "N-phthaloylglutamimide") +AnnotationAssertion(Annotation( "ChemIDplus") "N-phthalylglutamic acid imide") +AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sedalis") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Softenon") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Talimol") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(N-phthalimido)glutarimide") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha-N-phthalylglutaramide") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha-phthalimidoglutarimide") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "talidomida") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thalidomide") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thalidomidum") +AnnotationAssertion( "CHEBI:9513") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thalidomide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thapsigargin) AnnotationAssertion( "An organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations.") diff --git a/seed.txt b/seed.txt index baea79e..f8822b8 100644 --- a/seed.txt +++ b/seed.txt @@ -1,4 +1,4 @@ -CHEBI:100147 +CHEBI:100147 CHEBI:10022 CHEBI:10023 CHEBI:100241 @@ -1082,6 +1082,8 @@ CHEBI:19260 CHEBI:19324 CHEBI:19351 CHEBI:19363 +CHEBI:194429 +CHEBI:194430 CHEBI:19503 CHEBI:19508 CHEBI:195533 @@ -1244,6 +1246,7 @@ CHEBI:22928 CHEBI:22944 CHEBI:22951 CHEBI:22958 +CHEBI:229668 CHEBI:22977 CHEBI:22978 CHEBI:22984 @@ -6773,6 +6776,7 @@ CHEBI:9448 CHEBI:9451 CHEBI:94759 CHEBI:9495 +CHEBI:9513 CHEBI:9516 CHEBI:957 CHEBI:9587 @@ -6796,4 +6800,4 @@ CHEBI:9937 CHEBI:9943 CHEBI:9948 CHEBI:9986 -CHEBI:9997 +CHEBI:9997 \ No newline at end of file