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Substance Name: Aflatrem
RN: 70553-75-2
UNII: ZEL123Y65D
InChIKey: YVDJBQQJIDPRKP-SLUQHKSNSA-N

Note

  • Tremorgenic toxin isolated from Aspergillus flavus.

Molecular Formula

  • C32-H39-N-O4

Molecular Weight

  • 501.6631
 
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Names and Synonyms

Name of Substance

  • Aflatrem

Synonym

  • UNII-ZEL123Y65D

Systematic Names

  • 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cR,15aS)-
  • 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R-(3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha))-

Registry Numbers

CAS Registry Number

  • 70553-75-2

FDA UNII

  • ZEL123Y65D

System Generated Number

  • 0070553752

Structure Descriptors

InChI

1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

InChIKey

YVDJBQQJIDPRKP-SLUQHKSNSA-N

Smiles

CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12