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Ochratoxins and related substances

Ochratoxins are mycotoxins produced by Aspergillus and Penicillium fungi species. Ochratoxin A consists of a para-chlorophenolic group containing a dihydroisocoumarin functionality that is amide-linked to L-phenylalanin. Related compounds
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2

Ochratoxin A, TRC

CAS: 303-47-9 Molecular Formula: C20 H18 Cl N O6 Molecular Weight (g/mol): 403.81 Synonym: Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)- (8CI),L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-,Ochratoxin A (7CI),N-[[(3R)-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-benzo[c]pyran-7-yl)carbonyl]-3-phenylalanine,3R,14S-Ochratoxin A,NSC 201422,NSC 221991,Phe-OTA,Phenylalanine-ochratoxin A IUPAC Name: (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid SMILES: C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1

CAS 303-47-9
Molecular Weight (g/mol) 403.81
SMILES C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
Synonym Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)- (8CI),L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-,Ochratoxin A (7CI),N-[[(3R)-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-benzo[c]pyran-7-yl)carbonyl]-3-phenylalanine,3R,14S-Ochratoxin A,NSC 201422,NSC 221991,Phe-OTA,Phenylalanine-ochratoxin A
IUPAC Name (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
Molecular Formula C20 H18 Cl N O6
3

Ochratoxin A (10 μg/mL in Acetonitrile), TRC

High-purity organic molecules and analytical standards, strategically delivered worldwide to empower innovation and commercial success.

4

3-epi-Ochratoxin A-d5, TRC

High-purity organic molecules and analytical standards, strategically delivered worldwide to empower innovation and commercial success.

Percent Purity >95% (HPLC)
CAS 1177316-02-7
Molecular Weight (g/mol) 408.84
InChI Formula 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-/m0/s1/i2D,3D,4D,5D,6D
Chemical Name or Material 3-epi-Ochratoxin A-d5
SMILES [2H]c1c([2H])c([2H])c(C[C@H](NC(=O)c2cc(Cl)c3C[C@H](C)OC(=O)c3c2O)C(=O)O)c([2H])c1[2H]
Synonym 3S,14S-Ochratoxin A-d5,N-[[(3S)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine-d5;
Recommended Storage +4°C
IUPAC Name (2S)-2-[[(3S)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
Molecular Formula C20H13D5ClNO6
Formula Weight 408.1136 g/mol