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CHEBI:61261 - ciguatoxin IJKLM ring fragment

ChEBI IDCHEBI:61261
ChEBI Nameciguatoxin IJKLM ring fragment
Stars
DefinitionA polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring.
Last Modified8 February 2011
SubmitterSteve
DownloadsMolfile
FormulaC25H42O8
Net Charge0
Average Mass470.603
Monoisotopic Mass470.28797
SMILES[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2
InChIInChI=1S/C25H42O8/c1-12-8-16(11-26)24(28)32-18-10-19-21(30-17(18)9-12)14(3)20(27)23-22(31-19)13(2)15(4)25(33-23)6-5-7-29-25/h12-24,26-28H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,23-,24+,25+/m0/s1
InChIKeyHJJQSMPHORHGHP-ZMPMLXEHSA-N
Roles Classification
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
ciguatoxin IJKLM ring fragment (CHEBI:61261) has role hapten (CHEBI:59174)
ciguatoxin IJKLM ring fragment (CHEBI:61261) is a organic heteropentacyclic compound (CHEBI:38164)
ciguatoxin IJKLM ring fragment (CHEBI:61261) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2R,3'S,4'S,4a'R,5a'S,6a'R,8'R,9'S,11'S,12a'S,13a'R,14'S,15'S,15a'S)-9'-(hydroxymethyl)-3',4',11',14'-tetramethyloctadecahydro-3H-spiro[furan-2,2'-pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[3,2-b]oxocine]-8',15'-diol