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CHEBI:182164 - Caribbean ciguatoxin 1
| Formula | C62H92O19 |
| Net Charge | 0 |
| Average Mass | 1141.399 |
| Monoisotopic Mass | 1140.62328 |
| SMILES | [H][C@@]12C=C[C@]3([H])O[C@]4([H])C/C=C/C[C@]5([H])O[C@]6([H])C[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@]%10([H])C[C@]%11(C)O[C@]%12(C)CC[C@@](O)(CO)O[C@@]%12([H])CC[C@@]%11([H])O[C@@]%10(C)[C@@H](O)C[C@@]9([H])O[C@@]8([H])C[C@@H](C)C[C@@]7([H])O[C@@]6(C)[C@H](O)C[C@@]5([H])O[C@@]4([H])/C=C\C[C@@]3([H])O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@H](O)CCO[C@]3([H])C[C@]1([H])O2 |
| InChI | InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6+,11-8-/t32-,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+,61+,62+/m1/s1 |
| InChIKey | WFCQOYJANLJDGJ-FANYTCEVSA-N |
| Roles Classification |
|---|
| Biological Role: | toxin Poisonous substance produced by a biological organism such as a microbe, animal or plant. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Caribbean ciguatoxin 1 (CHEBI:182164) is a ciguatoxin (CHEBI:61275) |
| IUPAC Name |
|---|
| (1R,3S,5E,8R,10S,13R,15S,17R,21S,23S,25R,27S,29R,31Z,33S,35R,37R,38S,40R,42R,44S,46R,48S,49S,51R,54S,56S,59R,61S,63R,65S,67R,69S)-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.03,35.08,33.010,29.013,27.015,25.017,23.040,69.044,67.046,65.049,63.051,61.054,59]heptaconta-5,11,31-triene-21,37,48,56-tetrol |