51-hydroxy ciguatoxin CTX3C (CHEBI:61279)

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CHEBI:61279 - 51-hydroxy ciguatoxin CTX3C

ChEBI ID	CHEBI:61279
ChEBI Name	51-hydroxy ciguatoxin CTX3C
Stars
Definition	A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring.
Last Modified	10 September 2012
Submitter	Steve
Downloads	Molfile

Formula	C57H82O17
Net Charge	0
Average Mass	1039.266
Monoisotopic Mass	1038.55520
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(C[C@H](O)CO%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
InChI	InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,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
InChIKey	ZTZIBNUSGFFVMD-UWUFDLAESA-N

Species of Metabolite	Component	Source	Comments
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)
	51-hydroxy ciguatoxin CTX3C (CHEBI:61279) has role metabolite (CHEBI:25212)
	51-hydroxy ciguatoxin CTX3C (CHEBI:61279) is a ciguatoxin (CHEBI:61275)

IUPAC Name
(1'S,2R,2'S,4S,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]-4,5',12',26'-tetrol

IUPAC Name

(1'S,2R,2'S,4S,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]-4,5',12',26'-tetrol

Synonyms	Source
51-hydroxy CTX3C	ChEBI
51-hydroxy-ciguatoxin 3C	ChEBI

Registry Numbers	Sources
Reaxys:7968684	Reaxys

Citations