Ochratoxin B

CAS Registry Number®

4825-86-9

CAS Name

Ochratoxin B

Molecular Formula

C20H19NO6

Molecular Mass

369.37

Cite this Page

Ochratoxin B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4825-86-9 (retrieved 2024-11-24) (CAS RN: 4825-86-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    221 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

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

InChIKey=DAEYIVCTQUFNTM-ABAIWWIYSA-N

SMILES

OC1=C2C(=CC=C1C(N[C@@H](CC3=CC=CC=C3)C(O)=O)=O)C[C@@H](C)OC2=O

Canonical SMILES

O=C1OC(C)CC2=CC=C(C(=O)NC(C(=O)O)CC=3C=CC=CC3)C(O)=C12

Other Names for this Substance

  • L-Phenylalanine, N-[[(3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
  • Ochratoxin B
  • L-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-
  • Alanine, N-[(8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, L-
  • N-[[(3R)-3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine

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