EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169678 - 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione

ChEBI IDCHEBI:169678
ChEBI Name1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H16O5
Net Charge0
Average Mass252.266
Monoisotopic Mass252.09977
SMILESCOc1cc(OC)c(C(=O)CC(C)=O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
InChIKeyZYRBXTNFHYZHSK-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-(2,4,6-Trimethoxyphenyl)-1,3-butanedione (CHEBI:169678) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Manual XrefsDatabases
4476160ChemSpider
HMDB0030668HMDB
Registry NumbersSources
CAS:480-27-3ChemIDplus