CHEBI:66718 - Paeonilide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Paeonilide
ChEBI ID CHEBI:66718
Definition A natural product found in Paeonia delavayi.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C17H18O6
Net Charge 0
Average Mass 318.32120
Monoisotopic Mass 318.11034
InChI InChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14+,17+/m0/s1
InChIKey KPLJENFVVZWBMN-JJRVBVJISA-N
SMILES [H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1
Metabolite of Species Details
Paeonia delavayi (NCBI:txid40707) Found in root (BTO:0001188). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Paeonilide (CHEBI:66718) has role metabolite (CHEBI:25212)
Paeonilide (CHEBI:66718) is a benzoate ester (CHEBI:36054)
Synonym Source
[(3R,3aR,6aR)-5-Oxo-6a-(2-oxopropyl)hexahydrofuro[2,3-b]furan-3-yl]methyl benzoate, rel-(+)- ChEBI
Citation Waiting for Citations Type Source
10945272 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:benzyl ether(CHEBI:59859); ISA:furofuran(CHEBI:47790); ISA:carbonyl compound(CHEBI:36586); ISA:gamma-lactone(CHEBI:37581); ISA:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:oxolanes(CHEBI:26912); ISA:carboxylic ester(CHEBI:33308); ISA:ketone(CHEBI:17087); ISA:organonitrogen compound(CHEBI:35352); ISA:acetal(CHEBI:59769);