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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: | 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. 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. Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium. mycotoxin Poisonous substance produced by fungi. Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus . 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. |
| 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 |
|---|---|
| (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid | IUPAC |
| N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine | IUPAC |
| N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine | IUPAC |
| N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine | ChemIDplus |
| (−)-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 |
| Manual Xrefs | Databases |
|---|---|
| C00003008 | KNApSAcK |
| C09955 | KEGG COMPOUND |
| HMDB0029399 | HMDB |
| LSM-5521 | LINCS |
| Ochratoxin_A | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1301486 | Reaxys |
| CAS:303-47-9 | ChemIDplus |
| CAS:303-47-9 | KEGG COMPOUND |
| Citations |
|---|