Ciguatoxin 3
CAS Registry Number®
CAS Name
Ciguatoxin 3Molecular Formula
C60H86O18Molecular Mass
1095.31Cite this Page
Ciguatoxin 3. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?ref=139341-09-6 (retrieved ) (CAS RN: 139341-09-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14+/t29-,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=RWSYPPRKMNWNII-JECWBDJGSA-N
SMILES
C[C@@H]1[C@]2(O[C@@]3([C@@]([C@H]1C)(O[C@@]4([C@@]([C@@H](C)[C@@H]3O)(O[C@@]5([C@@](C4)(O[C@@]6([C@@](C[C@H](C)C5)(O[C@]7(C)[C@@](C6)(O[C@@]8([C@@](C[C@H]7O)(O[C@@]9([C@@](C/C=C\C8)(O[C@@]%10([C@@](C=C9)(O[C@@]%11([C@@](C=C%10)(O[C@@]%12([C@@](C%11)(O[C@@]%13([C@@]([C@H]%12O)(O[C@@H](/C=C/[C@@H](CO)O)C=CC%13)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])CCCO2
Canonical SMILES
OCC(O)C=CC1OC2C(O)C3OC4C=CC5OC6CC=CCC7OC8CC9OC%10CC%11OC%12C(OC%13(OCCC%13)C(C)C%12C)C(O)C(C)C%11OC%10CC(C)CC9OC8(C)C(O)CC7OC6C=CC5OC4CC3OC2CC=C1
Other Names for this Substance
- Ciguatoxin, 54-deoxy-
- Spiro[furan-2(3H),2′(3′H)-oxepino[2′′′′,3′′′′:5′′′,6′′′]pyrano[2′′′,3′′′:5′′,6′′]pyrano[2′′,3′′:6′,7′]oxepino[2′,3′:6,7]oxepino[3,2-b]pyrano[2′′′′′,3′′′′′:6′′′′,7′′′′]oxepino[2′′′′,3′′′′:5′′′,6′′′]pyrano[2′′′,3′′′:7′′,8′′]oxocino[2′′,3′′:5′,6′]pyrano[2′,3′:6,7]oxepino[2,3-h]oxonin], ciguatoxin deriv.
- 54-Deoxyciguatoxin
- Ciguatoxin 3
- Ciguatoxin CTX 3
