EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:70750 - ciguatoxin ABC ring fragment

ChEBI IDCHEBI:70750
ChEBI Nameciguatoxin ABC ring fragment
Stars
DefinitionA polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B.
Last Modified24 October 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC16H24O6
Net Charge0
Average Mass312.362
Monoisotopic Mass312.15729
SMILES[H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@@]([H])(/C=C/[C@H](O)CO)C=CC[C@]1([H])O2
InChIInChI=1S/C16H24O6/c17-9-10(18)6-7-11-3-1-4-13-16(21-11)14(19)15-12(22-13)5-2-8-20-15/h1,3,6-7,10-19H,2,4-5,8-9H2/b7-6+/t10-,11+,12+,13-,14-,15+,16-/m0/s1
InChIKeyUQBKARYLDQRSJF-MHXRFSLHSA-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 ABC ring fragment (CHEBI:70750) has role epitope (CHEBI:53000)
ciguatoxin ABC ring fragment (CHEBI:70750) is a organic heterotricyclic compound (CHEBI:26979)
ciguatoxin ABC ring fragment (CHEBI:70750) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
(2S,3E)-4-[(4aR,5aS,9R,10aR,11S,11aS)-11-hydroxy-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-9-yl]but-3-ene-1,2-diol
Citations