BMRB

Biological Magnetic Resonance Data Bank


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

Methylmalonic acid

Graphical representations:

Methylmalonic acid image

Molecular Formula: C4 H6 O4

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)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methylpropanedioic acid

PUBCHEM iupac TRADITIONAL NAME
2-methylmalonic acid

PubChem Substance (SID):   85165190   5992023   8145370
PubChem Compound (CID):   487
KEGG: Compound ID   C02170
CAS Registry IDs:   516-05-2
PDB Chemical Component   DXX
Miscellaneous Databases and IDs:   Sigma-Aldrich M54058_ALDRICH   ChEBI CHEBI:30860   BioCyc CPD-546   ChemIDplus 000516052   ChemSpider 13886495   DrugBank DB04183   EINECS 208-219-5   NMRShiftDB 19792   Beilstein Handbook Reference 4-02-00-01932   ChemDB 6688378   NIST Chemistry WebBook 3181377847

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.