Ochratoxin A
PubChem CID: 442530
Connections displayed (default: 10).
Loading graph...
| 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 |
| Inchi Key | RWQKHEORZBHNRI-BMIGLBTASA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| 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 |
| 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 |
| Heavy Atom Count | 28.0 |
| Compound Name | Ochratoxin A |
| Kingdom | Organic compounds |
| 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. |
| Exact Mass | 403.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.082 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 403.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| 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 |
| Total Atom Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Carboxylic acids and derivatives |
| 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 |
| Xlogp | 4.7 |
| Superclass | Organic acids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Amino acids, peptides, and analogues |
| Taxonomy Direct Parent | Ochratoxins and related substances |
| Molecular Formula | C20H18ClNO6 |
- 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