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ciguatoxin CTX1B (CHEBI:36467)

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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
See structure as:  Image  Applet
Save molfile Download Molfile
Formula Source
C60H86O19 ChemIDplus
Net Charge 0
Average Mass 1111.31344
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 Source
Isolated from Gambierdiscus toxicus (NCBI:373098) 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 on the 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
Database Link 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 Waiting for Citations Types Sources
12429578 PubMed citation CiteXplore
18280027 PubMed citation CiteXplore
18348309 PubMed citation CiteXplore
19294712 PubMed citation CiteXplore
22575284 PubMed citation CiteXplore
9113373 PubMed citation CiteXplore
Last Modified
28 July 2014

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