Brevetoxin A

CAS Registry Number®

98112-41-5
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CAS Name

Brevetoxin A

Molecular Formula

C49H70O13

Molecular Mass

867.07

Cite this Page

Brevetoxin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=98112-41-5 (retrieved 2024-05-02) (CAS RN: 98112-41-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8?/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1

InChIKey

InChIKey=MGVIMUPHKPHTKF-OWZZQVFLSA-N

SMILES

C[C@]12C[C@@]3([C@@](O[C@@]1(CCC[C@]4([C@](O2)(C=CC[C@]5([C@](O4)(C/C=C\C[C@]6([C@](O5)([C@@H](C)C[C@]7([C@](O6)(C[C@]8([C@](C)(O7)C[C@H](C)C[C@]9([C@](O8)(CC(=O)O9)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])(C[C@@]%10([C@@](O3)([C@@H](O)C[C@@H](CC(C=O)=C)O%10)[H])[H])[H])[H]

Canonical SMILES

O=CC(=C)CC1OC2CC3OC4CCCC5OC6CC=CCC7OC8CC9OC%10CC(=O)OC%10CC(C)CC9(OC8CC(C)C7OC6CC=CC5OC4(C)CC3OC2C(O)C1)C

Other Names for this Substance

  • Brevetoxin A
  • Ptychodiscusbrevis toxin 1
  • Brevetoxin PbTx 1
  • PbTx 1
  • GB 1

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Deleted or Replaced CAS Registry Numbers

85087-27-0

CAS INSIGHTSTM
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