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][[email protected]]12CC=CC[[email protected]@]3([H])O[[email protected]@]4([H])C=C[[email protected]@]5([H])O[[email protected]@]6([H])[[email protected]](O)[[email protected]@]7([H])O[[email protected]]([H])(C=CC[[email protected]]7([H])O[[email protected]]6([H])C[[email protected]]5([H])O[[email protected]]4([H])C=C[[email protected]]3([H])O[[email protected]]1([H])C[[email protected]@H](O)[[email protected]]8(C)O[[email protected]]9([H])C[[email protected]](C)C[[email protected]]%10([H])O[[email protected]]%11([H])[[email protected]@H](C)[[email protected]](O)[[email protected]]%12([H])O[[email protected]]%13(C[[email protected]](O)CO%13)[[email protected]@H](C)[[email protected]](C)[[email protected]@]%12([H])O[[email protected]@]%11([H])C[[email protected]@]%10([H])O[[email protected]@]9([H])C[[email protected]@]8([H])O2)\C=C\[[email protected]](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