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CHEBI:142914 - vanilloylacetic acid

ChEBI IDCHEBI:142914
ChEBI Namevanilloylacetic acid
Stars
DefinitionA 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone.
Last Modified15 January 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC10H10O5
Net Charge0
Average Mass210.185
Monoisotopic Mass210.05282
SMILESCOc1cc(C(=O)CC(=O)O)ccc1O
InChIInChI=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)
InChIKeyZTQKYNMYEBUAFC-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
3-(4-hydroxy-3-methoxyphenyl)-3-keto-propionic acidChEBI
4-hydroxy-3-methoxybenzoylacetic acidChEBI
Registry NumbersSources
CAS:84272-48-0PubChem Compound