bmse000325 2-ketobutyric acid at BMRB

2-ketobutyric acid

2-Oxobutanoic acid; alpha-Oxobutyric acid; 2-oxobutanoic acid; Formic acid, propionyl-; 3-Methylpyruvic acid; 2-ketobutyrate; 2-keto-butyrate; 2-Oxo-n-butyric acid; Butanoic acid, 2-oxo-; Butyric acid, 2-oxo- (8CI); 2-Oxobutyric acid

Molecular Formula: C4 H6 O3
Natural Isotopic Abundance Mass: 102.08864
Mono-Isotopic Molecular Masses: C12N14: 102.0316940589; C13N14: 106.0451134101; C12N15: 102.0316940589; C13N15: 106.0451134101

2-ketobutyric acid

InCHi String:
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

canonical and isomeric SMILES:
CCC(=O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-oxobutanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-ketobutyric acid

PubChem Substance (SID):   85165125   841564   8145386
PubChem Compound (CID):   58
KEGG: Compound ID   C00109
CAS Registry IDs:   600-18-0
PDB Chemical Component   2KT
Miscellaneous Databases and IDs:   Thomson Pharma 00028216   BioCyc 2-OXOBUTANOATE   ChEBI CHEBI:30831   ChemSpider 13845170   NIST 599976876   DiscoveryGate 58   BIND 1080   Sigma-Aldrich 75820_FLUKA   FEMA 3723

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.