Ochratoxin B
[CAS# 4825-86-9]

Identification

• Classification: Analytical chemistry >> Standard >> Food and cosmetics standards
• Name: Ochratoxin B
• Synonyms: (2S)-2-[[(3R)-8-Hydroxy-3-Methyl-1-Oxo-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propanoic Acid; (2S)-2-[[[(3R)-8-Hydroxy-3-Methyl-1-Oxo-7-Isochromanyl]-Oxomethyl]Amino]-3-Phenylpropanoic Acid; (2S)-2-[[(3R)-8-Hydroxy-1-Keto-3-Methyl-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₂₀H₁₉NO₆
• Molecular Weight: 369.37
• CAS Registry Number: 4825-86-9
• SMILES: [C@@H](NC(C2=C(C1=C(C[C@H](OC1=O)C)C=C2)O)=O)(C(=O)O)CC3=CC=CC=C3
• InChI: 1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
• InChIKey: DAEYIVCTQUFNTM-ABAIWWIYSA-N

Properties

• Density: 1.362g/cm³ (Cal.)
• Boiling point: 632.375°C at 760 mmHg (Cal.)
• Flash point: 336.248°C (Cal.)