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CHEBI:68412 - plakortolide O

ChEBI IDCHEBI:68412
ChEBI Nameplakortolide O
Stars
DefinitionAn organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata.
Last Modified26 September 2013
DownloadsMolfile
FormulaC26H36O4
Net Charge0
Average Mass412.570
Monoisotopic Mass412.26136
SMILES[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCC/C=C/C=C/c1ccccc1)OO2
InChIInChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1
InChIKeyKEKDEOVVWKTZKA-XRXSLGMHSA-N
Species of MetaboliteComponentSourceComments
Plakinastrella clathrata (WORMS:169753) - PubMed (21261297) CH2Cl2/MeOH (1:1) extract of diced specimen
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
plakortolide O (CHEBI:68412) has role metabolite (CHEBI:25212)
plakortolide O (CHEBI:68412) is a organic heterobicyclic compound (CHEBI:27171)
plakortolide O (CHEBI:68412) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3S,4aR,7aR)-3,4a-dimethyl-3-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
Registry NumbersSources
Reaxys:21309199Reaxys
Citations