BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2-ketobutyric acid

Graphical representations:

2-ketobutyric acid image

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

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.