EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:70748 - ciguatoxin ABCDE ring fragment

Default Structure
ChEBI IDCHEBI:70748
ChEBI Nameciguatoxin ABCDE ring fragment
Stars
DefinitionA polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B.
Last Modified24 October 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H36O9
Net Charge0
Average Mass504.576
Monoisotopic Mass504.23593
SMILES[H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@]([H])(/C=C/[C@H](O)CO)O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C
InChIInChI=1S/C27H36O9/c1-2-4-18-17(30)9-10-19-20(33-18)11-12-21-23(34-19)13-24-27(36-21)25(31)26-22(35-24)6-3-5-16(32-26)8-7-15(29)14-28/h2-3,5,7-12,15-31H,1,4,6,13-14H2/b8-7+/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
InChIKeyRXQHGRDQAGUJLF-NISFGDLFSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
ciguatoxin ABCDE ring fragment (CHEBI:70748) has role epitope (CHEBI:53000)
ciguatoxin ABCDE ring fragment (CHEBI:70748) is a organic heteropentacyclic compound (CHEBI:38164)
ciguatoxin ABCDE ring fragment (CHEBI:70748) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2R,3S,5aR,6aS,7aR,8aS,12R,13aR,14R,14aS,15aR,17aS)-12-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2-(prop-2-en-1-yl)-2,3,5a,6a,7,7a,8a,9,12,13a,14,14a,15a,17a-tetradecahydrooxepino[3,2-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,14-diol
Citations