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:


View large 3D structure

Molecular Formula: C4H6O3

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)

PubChem Compound (CID): 58
CAS Registry number: 600-18-0
Thomson Pharma: 00028216
ChEBI: CHEBI:30831
ChemSpider: 13845170
NIST: 599976876
DiscoveryGate: 58
KEGG Compound ID: C00109
BIND: 1080
Sigma-Aldrich: 75820_FLUKA
FEMA: 3723
PDB Compound ID: 2KT

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,