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CHEBI:38649 - 2,2-dimethylbutyric acid

ChEBI IDCHEBI:38649
ChEBI Name2,2-dimethylbutyric acid
Stars
DefinitionA branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies.
Last Modified10 August 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC6H12O2
Net Charge0
Average Mass116.160
Monoisotopic Mass116.08373
SMILESCCC(C)(C)C(=O)O
InChIInChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyVUAXHMVRKOTJKP-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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  Source
α,α-dimethylbutanoic acidNIST Chemistry WebBook
2,2-dimethylbutyric acidChemIDplus
α,α-dimethylbutyric acidNIST Chemistry WebBook
DMBChEBI
Manual XrefsDatabases
LMFA01020078LIPID MAPS
Registry NumbersSources
Gmelin:1216794Gmelin
Beilstein:1720666Beilstein
CAS:595-37-9NIST Chemistry WebBook
CAS:595-37-9ChemIDplus
Citations