CHEBI:38649 - 2,2-dimethylbutyric acid

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ChEBI Name 2,2-dimethylbutyric acid
ChEBI ID CHEBI:38649
Definition A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C6H12O2
Net Charge 0
Average Mass 116.15828
Monoisotopic Mass 116.08373
InChI InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey VUAXHMVRKOTJKP-UHFFFAOYSA-N
SMILES CCC(C)(C)C(O)=O
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): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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ChEBI Ontology
Outgoing 2,2-dimethylbutyric acid (CHEBI:38649) has role metabolite (CHEBI:25212)
2,2-dimethylbutyric acid (CHEBI:38649) is a dimethylbutyric acid (CHEBI:38648)
IUPAC Name
2,2-dimethylbutanoic acid
Synonyms Sources
2,2-dimethylbutyric acid ChemIDplus
α,α-dimethylbutanoic acid NIST Chemistry WebBook
α,α-dimethylbutyric acid NIST Chemistry WebBook
DMB ChEBI
Manual Xref Database
LMFA01020078 LIPID MAPS
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Registry Numbers Types Sources
1216794 Gmelin Registry Number Gmelin
1720666 Beilstein Registry Number Beilstein
595-37-9 CAS Registry Number ChemIDplus
595-37-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
1814736 PubMed citation Europe PMC
18155649 PubMed citation Europe PMC
20712788 PubMed citation Europe PMC
Last Modified
10 August 2015