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> Main
CHEBI:68503 - 3-methyladipic acid
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ChEBI Name
3-methyladipic acid
ChEBI ID
CHEBI:68503
Definition
An α,ω-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C7H12O4
Net Charge
0
Average Mass
160.16780
Monoisotopic Mass
160.07356
InChI
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey
SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES
CC(CCC(O)=O)CC(O)=O
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
PubMed
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):
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-methyladipic acid (
CHEBI:68503
)
has functional parent
adipic acid (
CHEBI:30832
)
3-methyladipic acid (
CHEBI:68503
)
has role
human urinary metabolite (
CHEBI:84087
)
3-methyladipic acid (
CHEBI:68503
)
is a
α,ω-dicarboxylic acid (
CHEBI:28383
)
3-methyladipic acid (
CHEBI:68503
)
is a
dicarboxylic fatty acid (
CHEBI:189840
)
3-methyladipic acid (
CHEBI:68503
)
is conjugate acid of
3-methyladipate (
CHEBI:132959
)
3-methyladipic acid (
CHEBI:68503
)
is conjugate acid of
3-methyladipate(2−) (
CHEBI:86387
)
Incoming
3-methyladipate (
CHEBI:132959
)
is conjugate base of
3-methyladipic acid (
CHEBI:68503
)
3-methyladipate(2−) (
CHEBI:86387
)
is conjugate base of
3-methyladipic acid (
CHEBI:68503
)
IUPAC Name
3-methylhexanedioic acid
Manual Xref
Database
HMDB0000555
HMDB
View more database links
Registry Numbers
Types
Sources
1723870
Reaxys Registry Number
Reaxys
3058-01-3
CAS Registry Number
ChemIDplus
Citation
Type
Source
22770225
PubMed citation
Europe PMC
Last Modified
24 February 2022