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> Main
CHEBI:142914 - vanilloylacetic acid
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ChEBI Ontology
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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.
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This entity has been manually annotated by the ChEBI Team.
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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 (Br
o
nsted 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