CHEBI:65533 - 3,15-di-O-propionylbruceolide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3,15-di-O-propionylbruceolide
ChEBI ID CHEBI:65533
ChEBI ASCII Name 3,15-di-O-propionylbruceolide
Definition A quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H34O12
Net Charge 0
Average Mass 550.55170
Monoisotopic Mass 550.20503
InChI InChI=1S/C27H34O12/c1-6-15(29)38-18-11(3)12-8-14-26-10-36-27(24(34)35-5,21(26)19(23(33)37-14)39-16(30)7-2)22(32)17(31)20(26)25(12,4)9-13(18)28/h12,14,17,19-22,31-32H,6-10H2,1-5H3/t12-,14+,17+,19+,20+,21+,22-,25-,26+,27+/m0/s1
InChIKey UBTDOTATRXDQMG-LBRZTRGYSA-N
SMILES CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC
Metabolite of Species Details
Brucea sumatrana (IPNI:813620-1) See: DUOC HOC, 1979,4,15
Brucea javanica (NCBI:txid210348) Found in fruit (BTO:0000486). See: DOI
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3,15-di-O-propionylbruceolide (CHEBI:65533) has functional parent bruceolide (CHEBI:65529)
3,15-di-O-propionylbruceolide (CHEBI:65533) has role plant metabolite (CHEBI:76924)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a δ-lactone (CHEBI:18946)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a cyclic ether (CHEBI:37407)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a diol (CHEBI:23824)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a enol (CHEBI:33823)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a enone (CHEBI:51689)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a methyl ester (CHEBI:25248)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a organic heteropentacyclic compound (CHEBI:38164)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a propanoate ester (CHEBI:36243)
3,15-di-O-propionylbruceolide (CHEBI:65533) is a quassinoid (CHEBI:72485)
IUPAC Name
methyl (11β,12α,15β)-11,12-dihydroxy-2,16-dioxo-3,15-bis(propanoyloxy)-13,20-epoxypicras-3-en-21-oate
Last Modified
27 May 2015
General Comment
2012-07-27 DUOC HOC, 1979,4,15