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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:70818 - isohomovanillic acid
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ChEBI Name
isohomovanillic acid
ChEBI ID
CHEBI:70818
Definition
A member of the class of phenylacetic acids that is the 4-
O
-methyl ether of (3,4-dihydroxyphenyl)acetic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C9H10O4
Net Charge
0
Average Mass
182.17330
Monoisotopic Mass
182.05791
InChI
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey
BWXLCOBSWMQCGP-UHFFFAOYSA-N
SMILES
COc1ccc(CC(O)=O)cc1O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
isohomovanillic acid (
CHEBI:70818
)
has functional parent
(3,4-dihydroxyphenyl)acetic acid (
CHEBI:41941
)
isohomovanillic acid (
CHEBI:70818
)
has role
metabolite (
CHEBI:25212
)
isohomovanillic acid (
CHEBI:70818
)
is a
aromatic ether (
CHEBI:35618
)
isohomovanillic acid (
CHEBI:70818
)
is a
phenols (
CHEBI:33853
)
isohomovanillic acid (
CHEBI:70818
)
is a
phenylacetic acids (
CHEBI:25978
)
IUPAC Name
(3-hydroxy-4-methoxyphenyl)acetic acid
Synonym
Source
Homoisovanillic acid
HMDB
Manual Xref
Database
HMDB0000333
HMDB
View more database links
Registry Numbers
Types
Sources
1131-94-8
CAS Registry Number
ChemIDplus
1244106
Reaxys Registry Number
Reaxys
Citations
Types
Sources
22770225
PubMed citation
Europe PMC
621233
PubMed citation
Europe PMC
Last Modified
23 December 2018