CHEBI:68281 - ciguatoxin CTX4B

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ChEBI Name ciguatoxin CTX4B
ChEBI ID CHEBI:68281
Definition A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C60H84O16
Net Charge 0
Average Mass 1061.29940
Monoisotopic Mass 1060.57594
InChI InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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 QFYRPKKCVYDHFZ-OAOKCRGNSA-N
SMILES [H][C@]12C\C=C/C[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@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\C=C
Metabolite of Species Details
Gambierdiscus toxicus (NCBI:txid373098) Organism is an epiphytic dinoflagellate See: PubMed
Roles Classification
Biological Role(s): 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.
(via ciguatoxin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ciguatoxin CTX4B (CHEBI:68281) has role metabolite (CHEBI:25212)
ciguatoxin CTX4B (CHEBI:68281) is a ciguatoxin (CHEBI:61275)
IUPAC Name
(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E)-buta-1,3-dien-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-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]oxonine]-6',24',37'-triol
Synonym Source
gambiertoxin-4b ChEBI
Manual Xrefs Databases
10366292 ChemSpider
C16852 KEGG COMPOUND
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Registry Numbers Types Sources
123676-76-6 CAS Registry Number KEGG COMPOUND
22193620 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21250701 PubMed citation Europe PMC
Last Modified
12 July 2016