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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
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.
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This entity has been manually annotated by the ChEBI Team.
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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 (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
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
View more database links
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
Types
Sources
1814736
PubMed citation
Europe PMC
18155649
PubMed citation
Europe PMC
20712788
PubMed citation
Europe PMC
Last Modified
10 August 2015