Marvin  09170809292D          

  7  6  0  0  0  0            999 V2000
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <ID>
CHEBI:30794

> <NAME>
malonic acid

> <DEFINITION>
An α,ω-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44060; CHEBI:6660; CHEBI:25132

> <SYNONYM>
Propanedioic acid; MALONIC ACID; Malonic acid; HOOC-CH2-COOH; H2malo

> <IUPAC_NAME>
propanedioic acid

> <FORMULA>
C3H4O4

> <MASS>
104.06146

> <MONOISOTOPIC_MASS>
104.01096

> <CHARGE>
0

> <SMILES>
OC(=O)CC(O)=O

> <INCHI>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

> <INCHIKEY>
OFOBLEOULBTSOW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1751370

> <CAS_REGISTRY_NUMBER>
141-82-2

> <GMELIN_REGISTRY_NUMBER>
2550

> <REAXYS_REGISTRY_NUMBER>
1751370

> <CHEMIDPLUS>
141-82-2

> <DRUGBANK_ACCESSION>
DB02175

> <KEGG_COMPOUND_ACCESSION>
C00383

> <KNAPSACK_ACCESSION>
C00001193

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170041

> <METACYC_ACCESSION>
MALONATE

> <NIST_CHEMISTRY_WEBBOOK>
141-82-2

> <PDBECHEM_ACCESSION>
MLA

> <WIKIPEDIA_ACCESSION>
Malonic_acid

> <PUBMED_CITATION>
22770225

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