CHEBI:142914 - vanilloylacetic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name vanilloylacetic acid
ChEBI ID CHEBI:142914
Definition A 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C10H10O5
Net Charge 0
Average Mass 210.184
Monoisotopic Mass 210.05282
InChI InChI=1S/C10H10O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,11H,5H2,1H3,(H,13,14)
InChIKey ZTQKYNMYEBUAFC-UHFFFAOYSA-N
SMILES OC(CC(C=1C=CC(=C(C1)OC)O)=O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing vanilloylacetic acid (CHEBI:142914) has functional parent dihydroferulic acid (CHEBI:86612)
vanilloylacetic acid (CHEBI:142914) is a 3-oxo monocarboxylic acid (CHEBI:47881)
vanilloylacetic acid (CHEBI:142914) is a aromatic ether (CHEBI:35618)
vanilloylacetic acid (CHEBI:142914) is a aromatic ketone (CHEBI:76224)
vanilloylacetic acid (CHEBI:142914) is a phenols (CHEBI:33853)
Incoming 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA (CHEBI:142889) has functional parent vanilloylacetic acid (CHEBI:142914)
IUPAC Names
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionic acid
Synonyms Sources
3-(4-hydroxy-3-methoxyphenyl)-3-keto-propionic acid ChEBI
4-hydroxy-3-methoxybenzoylacetic acid ChEBI
Registry Number Type Source
84272-48-0 CAS Registry Number PubChem
Last Modified
15 January 2019