Biological Magnetic Resonance Data Bank

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

Malonic Acid

Graphical representations:


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Molecular Formula: C3H4O4

Natural Isotopic Abundance Mass: 104.06146

Mono-Isotopic Molecular Masses:

  • C12N14: 104.0109586168
  • C13N14: 107.0210231302
  • C12N15: 104.0109586168
  • C13N15: 107.0210231302

InChI string: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

PubChem Compound (CID): 867
CAS Registry number: 141-82-2
Sigma-Aldrich: 49323_FLUKA
ChEBI: CHEBI:30794
CambridgeSoft Corporation: 5990
EPA DSSTox: 1659
ChemSpider: 11220390
MMDB: 60607.3
NMRShiftDB: 10005915
KEGG Compound ID: C04025
ChemDB: 3969355
NIST Chemistry WebBook: 888291099

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,