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.
Supplier Information
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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 (Bronsted base).
(via oxoacid )
Biological Role(s): human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
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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 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
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Registry Numbers Types Sources
1723870 Reaxys Registry Number Reaxys
3058-01-3 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
22770225 PubMed citation Europe PMC
Last Modified
09 August 2016