CHEBI:60927 - ciguatoxin JKLM ring fragment

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ciguatoxin JKLM ring fragment
ChEBI ID CHEBI:60927
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C21H34O8
Net Charge 0
Average Mass 414.48990
Monoisotopic Mass 414.22537
InChI InChI=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
InChIKey PTJQHYLZWMYMGL-AWQRKESRSA-N
SMILES [H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 ring ChEBI
Citation Waiting for Citations Type Source
18348309 PubMed citation Europe PMC
Last Modified
10 January 2011