Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-Methyl-2-oxobutinoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C5H8O3

Natural Isotopic Abundance Mass: 116.1152200000

Mono-Isotopic Molecular Masses:

  • C12N14: 116.047344123
  • C13N14: 121.064118312
  • C12N15: 116.047344123
  • C13N15: 121.064118312

InChI string: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

IUPAC: 3-methyl-2-oxo-butanoic acid

PubChem Compound (CID): 49
KEGG Compound ID: C00141
CAS Registry number: 3715-29-5 51828-94-5 759-05-7
ChEBI: 16530
EINECS: 212-065-4
PDB Compound ID: KIV

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,