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CHEBI:7719 - ochratoxin A
| Formula | C20H18ClNO6 |
| Net Charge | 0 |
| Average Mass | 403.818 |
| Monoisotopic Mass | 403.08226 |
| SMILES | C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 |
| InChI | InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 |
| InChIKey | RWQKHEORZBHNRI-BMIGLBTASA-N |
| Wikipedia |
|---|
| Roles Classification |
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| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | carcinogenic agent A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium. mycotoxin Poisonous substance produced by fungi. calcium channel blocker One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools. teratogenic agent A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect. nephrotoxin A toxin that is produced by a biological organism such as a microbe, animal or plant which interferes with the function of the kidney in animals. Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus . |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| ochratoxin A (CHEBI:7719) has functional parent ochratoxin α (CHEBI:133917) |
| ochratoxin A (CHEBI:7719) has role Aspergillus metabolite (CHEBI:76956) |
| ochratoxin A (CHEBI:7719) has role Penicillium metabolite (CHEBI:76964) |
| ochratoxin A (CHEBI:7719) has role calcium channel blocker (CHEBI:38215) |
| ochratoxin A (CHEBI:7719) has role carcinogenic agent (CHEBI:50903) |
| ochratoxin A (CHEBI:7719) has role mycotoxin (CHEBI:25442) |
| ochratoxin A (CHEBI:7719) has role nephrotoxin (CHEBI:61015) |
| ochratoxin A (CHEBI:7719) has role teratogenic agent (CHEBI:50905) |
| ochratoxin A (CHEBI:7719) is a N-acyl-L-phenylalanine (CHEBI:77673) |
| ochratoxin A (CHEBI:7719) is a isochromanes (CHEBI:38762) |
| ochratoxin A (CHEBI:7719) is a monocarboxylic acid amide (CHEBI:29347) |
| ochratoxin A (CHEBI:7719) is a organochlorine compound (CHEBI:36683) |
| ochratoxin A (CHEBI:7719) is a phenylalanine derivative (CHEBI:25985) |
| ochratoxin A (CHEBI:7719) is conjugate acid of ochratoxin A(1−) (CHEBI:166829) |
| Incoming Relation(s) |
| hapten OTAb (CHEBI:141300) has functional parent ochratoxin A (CHEBI:7719) |
| hapten OTAd (CHEBI:141313) has functional parent ochratoxin A (CHEBI:7719) |
| hapten OTAe (CHEBI:141327) has functional parent ochratoxin A (CHEBI:7719) |
| ochratoxin C (CHEBI:141525) has functional parent ochratoxin A (CHEBI:7719) |
| hapten OTAf (CHEBI:141331) has part ochratoxin A (CHEBI:7719) |
| ochratoxin A(1−) (CHEBI:166829) is conjugate base of ochratoxin A (CHEBI:7719) |
| IUPAC Name |
|---|
| N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine |
| Synonyms | Source |
|---|---|
| Ochratoxin A | KEGG COMPOUND |
| (−)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine | ChemIDplus |
| (R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine | ChemIDplus |
| N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine | ChemIDplus |
| OTA | ChEBI |
| (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C09955 | KEGG COMPOUND |
| Ochratoxin_A | Wikipedia |
| HMDB0029399 | HMDB |
| C00003008 | KNApSAcK |
| LSM-5521 | LINCS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1301486 | Reaxys |
| CAS:303-47-9 | KEGG COMPOUND |
| CAS:303-47-9 | ChemIDplus |
| Citations |
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