BMRB

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:

Malonic acid image

Molecular Formula: C3 H4 O4

Natural Isotopic Abundance Mass: 104.06146

Mono-Isotopic Molecular Masses:

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

InCHi String:

Canonical and Isomeric SMILES: C(C(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
Malonic acid

PubChem Substance (SID):   8145222   6731   2922
PubChem Compound (CID):   867
KEGG: Compound ID   C04025
CAS Registry IDs:   141-82-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 49323_FLUKA   ChEBI CHEBI:30794   CambridgeSoft Corporation 5990   EPA DSSTox 1659   BioCyc MALONATE   ChemSpider 11220390   MMDB 60607.3   NMRShiftDB 10005915   ChemDB 3969355   NIST Chemistry WebBook 888291099

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.