CHEBI:67870 - 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-

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ChEBI Name 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-
ChEBI ID CHEBI:67870
Definition A natural product found in Dodonaea polyandra.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C27H30O6
Net Charge 0
Average Mass 450.52350
Monoisotopic Mass 450.20424
InChI InChI=1S/C27H30O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17H2,1-2H3,(H,29,30)/t20-,23-,26+,27+/m0/s1
InChIKey VMVRDPXOFKPSSN-KQCYOHNVSA-N
SMILES [H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1
Metabolite of Species Details
Dodonaea polyandra (NCBI:txid569829) Found in stem (BTO:0001300). DCM/MeOH(1:1) extract of stem 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 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)- (CHEBI:67870) has role metabolite (CHEBI:25212)
15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)- (CHEBI:67870) is a diterpenoid (CHEBI:23849)
Synonym Source
rel-(4aR,5S,6S,8aS)-6-[(benzoyloxy)methyl]-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid ChEBI
Citation Waiting for Citations Type Source
21381684 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:benzoate ester(CHEBI:36054); ISA:benzyl ether(CHEBI:59859); ISA:carbonyl compound(CHEBI:36586); ISA:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:furans(CHEBI:24129); ISA:carboxylic ester(CHEBI:33308); ISA:cyclic ketone(CHEBI:3992); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698); ISA:carboxylic acid(CHEBI:33575);