EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213254 - 1-(2′-Hydroxy-4′-methoxy-5′-hydroxymethylphenyl)-E-4-hexen1-one

ChEBI IDCHEBI:213254
ChEBI Name1-(2′-Hydroxy-4′-methoxy-5′-hydroxymethylphenyl)-E-4-hexen1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H18O4
Net Charge0
Average Mass250.294
Monoisotopic Mass250.12051
SMILESC/C=C/CCC(=O)c1cc(CO)c(OC)cc1O
InChIInChI=1S/C14H18O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-4,7-8,15,17H,5-6,9H2,1-2H3/b4-3+
InChIKeyZIDISXJXSVFYAG-ONEGZZNKSA-N
Species of MetaboliteComponentSourceComments
Phaeoacremoniumspecies NRRL 32148 (ncbitaxon:1054402) - PubMed (16441079)
ChEBI Ontology
Outgoing Relation(s)
1-(2′-Hydroxy-4′-methoxy-5′-hydroxymethylphenyl)-E-4-hexen1-one (CHEBI:213254) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
Manual XrefsDatabases
9681871ChemSpider