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CHEBI:61277 - ciguatoxin CTX3C

ChEBI IDCHEBI:61277
ChEBI Nameciguatoxin CTX3C
Stars
DefinitionA ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran.
Last Modified10 September 2012
SubmitterSteve
DownloadsMolfile
FormulaC57H82O16
Net Charge0
Average Mass1023.267
Monoisotopic Mass1022.56029
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@@H](C)[C@H](C)[C@@]%11(CCCO%11)O[C@@]%10([H])[C@@H](O)[C@H](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])CC=CCO[C@]3([H])[C@@H](O)[C@]1([H])O2
InChIInChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/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-/m1/s1
InChIKeyBFXGFCYTZARNGN-YUTMJQEESA-N
Species of MetaboliteComponentSourceComments
Gambierdiscus toxicus (ncbitaxon:373098) - PubMed (21250701) Organism is an epiphytic dinoflagellate
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
toxin  Poisonous substance produced by a biological organism such as a microbe, animal or plant.
ChEBI Ontology
Outgoing Relation(s)
ciguatoxin CTX3C (CHEBI:61277) has role metabolite (CHEBI:25212)
ciguatoxin CTX3C (CHEBI:61277) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[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]oxonine]-5',12',26'-triol
Synonyms  Source
Ciguatoxin CTX 3CChemIDplus
CTX-3CChemIDplus
Ciguatoxin 3CChemIDplus
Registry NumbersSources
Reaxys:6172819Reaxys
CAS:148471-85-6ChemIDplus
Citations