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CHEBI:69552 - 7-demethoxylegonol acetate

ChEBI IDCHEBI:69552
ChEBI Name7-demethoxylegonol acetate
Stars
DefinitionAn acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC20H18O5
Net Charge0
Average Mass338.359
Monoisotopic Mass338.11542
SMILESCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C20H18O5/c1-13(21)22-8-2-3-14-4-6-17-16(9-14)11-19(25-17)15-5-7-18-20(10-15)24-12-23-18/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyIYUKVCGRCMQIPB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Styrax agrestis (ncbitaxon:153522) ripe fruit (PO:0007038) PubMed (21939219) Dried, powdered fruits were extracted with ethylacetate.
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
7-demethoxylegonol acetate (CHEBI:69552) has functional parent egonol acetate (CHEBI:69556)
7-demethoxylegonol acetate (CHEBI:69552) has parent hydride 1-benzofuran (CHEBI:35260)
7-demethoxylegonol acetate (CHEBI:69552) has role plant metabolite (CHEBI:76924)
7-demethoxylegonol acetate (CHEBI:69552) is a 1-benzofurans (CHEBI:38830)
7-demethoxylegonol acetate (CHEBI:69552) is a acetate ester (CHEBI:47622)
7-demethoxylegonol acetate (CHEBI:69552) is a benzodioxoles (CHEBI:38298)
IUPAC Name 
3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate
Synonym  Source
5-(3-acetoxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuranChEBI
Registry NumbersSources
Reaxys:10370893Reaxys
Citations