EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168783 - 3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid

ChEBI IDCHEBI:168783
ChEBI Name3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H16O6
Net Charge0
Average Mass256.254
Monoisotopic Mass256.09469
SMILESCOc1ccc(C(O)CC(=O)O)c(OC)c1OC
InChIInChI=1S/C12H16O6/c1-16-9-5-4-7(8(13)6-10(14)15)11(17-2)12(9)18-3/h4-5,8,13H,6H2,1-3H3,(H,14,15)
InChIKeyTYIYFYDUEZLFGQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid (CHEBI:168783) is a benzenes (CHEBI:22712)
3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid (CHEBI:168783) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid
Manual XrefsDatabases
HMDB0142079HMDB
40655288ChemSpider