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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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Malonic Acid
Malonic synonyms
HOOC-CH2-COOH; MALONATE; Malonate; H2malo; Propanedioic acid; alpha,omega-Dicarboxylic acid; malonic acid; propanedioic acid; MLI; Dicarboxylic acid; Propanedioic acid Malonic Acid
Graphical representations:
View large 3D structure
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): 867CAS Registry number: 141-82-2
Sigma-Aldrich: 49323_FLUKA
ChEBI: CHEBI:30794
CambridgeSoft Corporation: 5990
EPA DSSTox: 1659
BioCyc: MALONATE
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, https://www.nature.com/articles/sdata201773)