Valyl-Ochratoxin A
[CAS# 56222-78-7]

Identification

• Name: Valyl-Ochratoxin A
• Synonyms: (2S)-2-[[(3R)-5-Chloro-8-Hydroxy-3-Methyl-1-Oxo-Isochroman-7-Carbonyl]Amino]-3-Methyl-Butanoic Acid; (2S)-2-[[[(3R)-5-Chloro-8-Hydroxy-3-Methyl-1-Oxo-7-Isochromanyl]-Oxomethyl]Amino]-3-Methylbutanoic Acid; (2S)-2-[[(3R)-5-Chloro-8-Hydroxy-1-Keto-3-Methyl-Isochroman-7-Carbonyl]Amino]-3-Methyl-Butyric Acid
• Molecular Formula: C₁₆H₁₈ClNO₆
• Molecular Weight: 355.77
• CAS Registry Number: 56222-78-7
• SMILES: [C@H](C(=O)O)(NC(=O)C2=CC(=C1C[C@H](OC(C1=C2O)=O)C)Cl)C(C)C
• InChI: 1S/C16H18ClNO6/c1-6(2)12(15(21)22)18-14(20)9-5-10(17)8-4-7(3)24-16(23)11(8)13(9)19/h5-7,12,19H,4H2,1-3H3,(H,18,20)(H,21,22)/t7-,12+/m1/s1
• InChIKey: ANSGZDZCHNYETO-KRTXAFLBSA-N

Properties

• Density: 1.39g/cm³ (Cal.)
• Boiling point: 563.563°C at 760 mmHg (Cal.)
• Flash point: 294.633°C (Cal.)