Fumonisin A1

CAS Registry Number®

117415-48-2
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CAS Name

Fumonisin A1

Molecular Formula

C36H61NO16

Molecular Mass

763.87

Cite this Page

Fumonisin A1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117415-48-2 (retrieved 2024-09-16) (CAS RN: 117415-48-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22-,24+,25+,26+,27+,28-,29-,34+/m0/s1

InChIKey

InChIKey=ADACAMXIRQREOB-LOQLDBEDSA-N

SMILES

[C@@H]([C@@H](OC(C[C@@H](CC(O)=O)C(O)=O)=O)C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@@H](NC(C)=O)C)O)O)O)C)(OC(C[C@@H](CC(O)=O)C(O)=O)=O)[C@@H](CCCC)C

Canonical SMILES

O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(NC(=O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC

Other Names for this Substance

  • 1,2,3-Propanetricarboxylic acid, 1,1′-[1-[(2S,4R,9R,11S,12S)-12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2′R)-
  • 1,2,3-Propanetricarboxylic acid, 1,1′-[1-[12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester, [2S-[1[1R*(S*),2S*(S*),2(S*)],2R*,4S*,9S*,11R*,12R*]]-
  • Fumonisin A1
  • N-Acetylfumonisin B1