CHEBI:36467 - ciguatoxin CTX1B

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ChEBI Name ciguatoxin CTX1B
ChEBI ID CHEBI:36467
Definition A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information eMolecules:1934499, ZINC000004096986
Download Molfile XML SDF
Formula C60H86O19
Net Charge 0
Average Mass 1111.31344
Monoisotopic Mass 1110.57633
InChI InChI=1S/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 VYVRIXWNTVOIRD-LRHBOZQDSA-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(C[C@H](O)CO7)[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@H](O)CO
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 CTX1B (CHEBI:36467) has role metabolite (CHEBI:25212)
ciguatoxin CTX1B (CHEBI:36467) is a ciguatoxin (CHEBI:61275)
IUPAC Name
(2R,2'R,3a'S,4S,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,3S)-3,4-dihydroxybut-1-en-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]-4,6',24',37'-tetrol
Synonyms Sources
Ciguatoxin 1 ChemIDplus
Ciguatoxin CTX 1 ChemIDplus
CTX ChEBI
CTX 1 ChemIDplus
Pacific ciguatoxin 1 ChemIDplus
Manual Xref Database
C16762 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
11050-21-8 CAS Registry Number KEGG COMPOUND
11050-21-8 CAS Registry Number ChemIDplus
19671490 Reaxys Registry Number Reaxys
3646734 Beilstein Registry Number Beilstein
5374716 Beilstein Registry Number Beilstein
8471628 Reaxys Registry Number Reaxys
Citations Types Sources
12429578 PubMed citation Europe PMC
18280027 PubMed citation Europe PMC
18348309 PubMed citation Europe PMC
19294712 PubMed citation Europe PMC
22575284 PubMed citation Europe PMC
9113373 PubMed citation Europe PMC
Last Modified
28 July 2014