EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:69551 - 7-demethoxylegonol-2-methylbutanoate

ChEBI IDCHEBI:69551
ChEBI Name7-demethoxylegonol-2-methylbutanoate
Stars
DefinitionA fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia.
Last Modified9 January 2014
DownloadsMolfile
FormulaC23H24O5
Net Charge0
Average Mass380.440
Monoisotopic Mass380.16237
SMILESCC[C@H](C)C(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1
InChIKeyMBOVWBBJDJPNSN-HNNXBMFYSA-N
Species of MetaboliteComponentSourceComments
Styrax obassia (ncbitaxon:153542) - PubMed (21939219)
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-2-methylbutanoate (CHEBI:69551) has functional parent egonol-2'''-methyl butanoate (CHEBI:69550)
7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) has parent hydride 1-benzofuran (CHEBI:35260)
7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) has role plant metabolite (CHEBI:76924)
7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a 1-benzofurans (CHEBI:38830)
7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a benzodioxoles (CHEBI:38298)
7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate
Registry NumbersSources
Reaxys:22007789Reaxys
Citations