Biological Magnetic Resonance Data Bank

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

3-Methyl-2-oxopentanoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C6H10O3

Natural Isotopic Abundance Mass: 130.1418

Mono-Isotopic Molecular Masses:

  • C12N14: 130.0629941873
  • C13N14: 136.0831232141
  • C12N15: 130.0629941873
  • C13N15: 136.0831232141

InChI string: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

PubChem Compound (CID): 47
CAS Registry number: 3715-31-9 1460-34-0
EINECS: 215-955-0
KEGG Compound ID: C03465
Thomson Pharma: 00428195
ChemIDplus: 001460340
Sigma-Aldrich: 246468_ALDRICH
ChemDB: 6048275

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,