EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:60927 - ciguatoxin JKLM ring fragment

ChEBI IDCHEBI:60927
ChEBI Nameciguatoxin JKLM ring fragment
Stars
DefinitionA polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin.
Last Modified10 January 2011
SubmitterSteve
DownloadsMolfile
FormulaC21H34O8
Net Charge0
Average Mass414.495
Monoisotopic Mass414.22537
SMILES[H][C@@]12O[C@]3(C[C@H](O)CO3)[C@@H](C)[C@H](C)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O)[C@]([H])(CC(C)=O)O[C@]1([H])[C@@H](C)[C@@H]2O
InChIInChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1
InChIKeyPTJQHYLZWMYMGL-AWQRKESRSA-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 JKLM ring fragment (CHEBI:60927) has role epitope (CHEBI:53000)
ciguatoxin JKLM ring fragment (CHEBI:60927) is a polycyclic ether (CHEBI:36468)
IUPAC Name 
1-[(2R,3S,4S,4'S,4aR,5aS,7R,8S,9aR,10S,11S,11aS)-4',7,11-trihydroxy-3,4,10-trimethyldodecahydro-3H,3'H-spiro[dipyrano[3,2-b:2',3'-f]oxepine-2,2'-furan]-8-yl]acetone
Synonym  Source
JKLM ringChEBI
Citations