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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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3-Methyl-2-oxobutinoic Acid
Methyl_oxobutanoic_acid synonyms
alpha-Ketoisovalerate; 2-Oxoisovalerate; 2-Oxo-3-methylbutanoate; 3-Methyl-2-oxobutanoate; alpha-Ketoisovaleric acid; 2-Oxoisovaleric acid; 2-Oxoisopentanoate; 2-Ketovaline; Butanoic acid, 3-methyl-2-oxo-; 2-Keto-3-methylbutyric acid; 3-Methyl-2-oxobutyric 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): 49KEGG 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, https://www.nature.com/articles/sdata201773)