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:

3-Methyl-2-oxobutinoic acid image

View large 3D structure

Molecular Formula: C5 H8 O3

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)

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
3-methyl-2-oxo-butanoic acid

PubChem Substance (SID):   85164939   207009   3441
PubChem Compound (CID):   49
KEGG: Compound ID   C00141
CAS Registry IDs:   3715-29-5   51828-94-5   759-05-7
PDB Chemical Component   KIV
Miscellaneous Databases and IDs:   CHEBI 16530   EINECS 212-065-4

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,