ciguatoxin

[1. A marine saponin of unknown structure but with the empiric formula of C35H65NO8; the toxic substance that causes ciguatera.

Molecular Formula: C₆₀H₈₆O₁₉

InChI: InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

InChIKey: InChIKey=VYVRIXWNTVOIRD-LRHBOZQDBH
SMILES: [H][C@]12CC=CC[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]8(C)O[C@]9([H])C[C@H](C)C[C@]%10([H])O[C@]%11([H])[C@@H](C)[C@H](O)[C@]%12([H])O[C@]%13(C[C@H](O)CO%13)[C@@H](C)[C@H](C)[C@@]%12([H])O[C@@]%11([H])C[C@@]%10([H])O[C@@]9([H])C[C@@]8([H])O2)\C=C\[C@H](O)CO

CAS number 11050-21-8

Names:
    Ciguatoxin CTX 1
    Ciguatoxin 1
    ciguatoxin
    CTX 1
    Pacific ciguatoxin 1

Registries:
    PubChem CID 5311333
    Beilstein =3646734
    Beilstein =5374716
    CAS 11050-21-8 (from NIST)
    ChEBI 36467
    PubChem ID 11056444