EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169309 - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

ChEBI IDCHEBI:169309
ChEBI Name1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H28O7
Net Charge0
Average Mass476.525
Monoisotopic Mass476.18350
SMILESC=CCc1cc(OC)c(OC(C)C(OC(=O)c2ccccc2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C28H28O7/c1-5-9-19-14-24(30-3)27(25(15-19)31-4)34-18(2)26(35-28(29)20-10-7-6-8-11-20)21-12-13-22-23(16-21)33-17-32-22/h5-8,10-16,18,26H,1,9,17H2,2-4H3
InChIKeyRJWAIUBGAOQMRT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate (CHEBI:169309) is a benzoate ester (CHEBI:36054)
IUPAC Name 
[1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] benzoate
Manual XrefsDatabases
35014768ChemSpider
HMDB0039249HMDB