Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methylmalonic Acid

Graphical representations:


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Molecular Formula: C4H6O4

Natural Isotopic Abundance Mass: 118.08804

Mono-Isotopic Molecular Masses:

  • C12N14: 118.026608681
  • C13N14: 122.0400280322
  • C12N15: 118.026608681
  • C13N15: 122.0400280322

InChI string: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

PubChem Compound (CID): 487
CAS Registry number: 516-05-2
Sigma-Aldrich: M54058_ALDRICH
ChEBI: CHEBI:30860
BioCyc: CPD-546
ChemIDplus: 000516052
ChemSpider: 13886495
DrugBank: DB04183
EINECS: 208-219-5
KEGG Compound ID: C02170
NMRShiftDB: 19792
Beilstein Handbook Reference: 4-02-00-01932
ChemDB: 6688378
NIST Chemistry WebBook: 3181377847
PDB Compound ID: DXX

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,