Ochratoxin A
PubChem CID: 442530
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| Compound Synonyms | OCHRATOXIN A, 303-47-9, Antibiotic 9663, Phenylalanine - ochratoxin A, 3R14S-Ochratoxin A, CHEBI:7719, NCI-C56586, NSC 201422, (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine, Phenylalanine-ochratoxin A, OCHRATOXIN A [MI], OCHRATOXIN A [HSDB], OCHRATOXIN A [IARC], Ochratoxin A-BSA conjugate from Aspergillus ochraceus, N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine, 1779SX6LUY, L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-, OTA, DTXSID7021073, MFCD00078079, Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-, CCRIS 2382, NSC-201422, (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid, N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine, HSDB 4305, EINECS 206-143-7, BRN 1301486, N-[(3R)-(5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-L-phenylalanine, OCHRATOXIN A (IARC), UNII-1779SX6LUY, (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid, Ochratoxin A(OTA), (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl)-3-phenylalanine, (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl-3-phenylalanine, Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)-, (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid, (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid, (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)-carbonyl)-L-phenylalanine, (R)-N-((5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1-OXO-1H-2-BENZOPYRAN-7-YL)CARBONYL)-L-PHENYLALANINE, (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine, L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-, N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine, N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9CI, N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine, Ochratoxin A (10?g/mL in Acetonitrile), Ochratoxin A 2 microg/mL in Acetonitrile, Ochratoxin A 10 microg/mL in Acetonitrile, (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1 H-2-benzopyran-7-yl)carbonyl)phenylalanine, 5-18-09-00056 (Beilstein Handbook Reference), NSC201422, NSC221991, Ochratoxin A, aspergillus ochraceus, (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)amino)-3-phenylpropanoic acid, (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido)-3-phenylpropanoic acid, (2S)-2-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino)-3-phenylpropanoic acid, (R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo[c]pyran-7-yl)carbonyl)-3-phenylalanine, (R)-N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanine, 2-(((5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene)amino)-3-phenylpropanoic acid, 2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-phenylpropanoic acid, 97U, N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)carbonyl)-L-phenylalanine, N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl)-L-phenylalanine, N-((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)-L-phenylalanine, N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine, 9CI, Phe-OTA, 03 - Mycotoxin, Phenylalanine ochratoxin A, CBiol_002012, SCHEMBL15105, CHEMBL589366, DTXCID401073, GTPL4672, MEGxm0_000357, PHENYL-, (-)-, ACon0_000200, ACon1_001268, MSK7211, Bio1_000298, Bio1_000787, Bio1_001276, GLXC-10695, MSK7211-10A, BDBM50485598, MSK7211-100M, AKOS024456512, Ochratoxin A 2 microg/mL in Methanol, Ochratoxin A 10 microg/mL in Methanol, SMP2_000132, NCGC00162403-01, NCGC00162403-02, NCGC00162403-03, NCGC00162403-04, NCGC00162403-05, Ochratoxin A 100 microg/mL in Methanol, NS00003381, Ochratoxin A solution in Methanol, 100ug/mL, C09955, G91050, Ochratoxin A solution in Acetonitrile, 10ug/mL, Ochratoxin A 10 microg/mL in Acetonitrile:Methanol, Q1885038, BRD-K39944607-001-01-4, Ochratoxin A, from Petromyces albertensis, >=98% (HPLC), Ochratoxin A, reference material, from Aspergillus ochraceus, ()N((5Chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenylalanine, Ochratoxin A, purum, >=98.0% (TLC), from Aspergillus ochraceus, Alanine, N((5chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenyl, (), N(((3R)5Chloro8hydroxy3methyl1oxo7isochromanyl)carbonyl)3phenylLalanine, (R)N((5Chloro3,4dihydro8hydroxy3methyl1oxo1 H2benzopyran7yl)carbonyl)phenylalanine, ALANINE, N-((5-CHLORO-8-HYDROXY-3-METHYL-1-OXO-7-ISOCHROMANYL)CARBONYL)-3-, LPhenylalanine, N((5chloro3,4dihydro8hydroxy3methyl1oxo1H2benzopyran7yl)carbonyl), (R), N-(((3R)-5-CHLORO-8-HYDROXY-3-METHYL-1-OXO-7-ISOCHROMANYL)CARBONYL)-3-, (S)-2-((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxamido)-3-phenylpropanoic acid, 206-143-7 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Description | Mycotoxin. Production by Aspergillus melleus, Aspergillus sulphureus and Penicillium viridicatum.Potential contaminant of foodstuffs, especially cereals. Found in stored grain products in UK (1997) Ochratoxin A, a toxin produced by Aspergillus ochraceus and Penicillium verrucosum, is one of the most abundant food-contaminating mycotoxins in the world. Human exposure occurs mainly through consumption of improperly stored food products, particularly contaminated grain and pork products, as well as coffee, wine grapes and dried grapes. The toxin has been found in the tissues and organs of animals, including human blood and breast milk. Ochratoxin A toxicity has large species- and sex-specific differences. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | 4.7 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C20H18ClNO6 |
| Inchi Key | RWQKHEORZBHNRI-BMIGLBTASA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Antibiotic 9663, N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9CI, Ochratoxin a-bsa conjugate from aspergillus ochraceus, OTA, Phenylalanine - ochratoxin a, (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid, (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine, N-[(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine, N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine, (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoate, N-[(5-chloro-3,4-dihydro-8-Hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9ci |
| Substituent Name | N-acyl-alpha-amino acid, 3-phenylpropanoic-acid, 2-benzopyran, Isochromane, Benzopyran, Amphetamine or derivatives, 4-halophenol, Halobenzene, Chlorobenzene, Benzenoid, Dicarboxylic acid or derivatives, Monocyclic benzene moiety, Aryl halide, Aryl chloride, Vinylogous acid, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboxylic acid, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organonitrogen compound, Organochloride, Organohalogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Ochratoxin A |
| Kingdom | Organic compounds |
| Exact Mass | 403.082 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 403.082 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 403.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Smiles | C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ochratoxins and related substances |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all