Marvin  02111015132D          

  9  8  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <ID>
CHEBI:30744

> <NAME>
oxaloacetic acid

> <DEFINITION>
An oxodicarboxylic acid that is succinic acid bearing a single oxo group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7812; CHEBI:24959; CHEBI:25734

> <SYNONYM>
Oxosuccinic acid; oxobutanedioic acid; Oxaloacetic acid; Oxalacetic acid; OAA; ketosuccinic acid; keto-succinic acid; 3-carboxy-3-oxopropanoic acid; 2-oxosuccinic acid; 2-Oxobutanedioic acid

> <IUPAC_NAME>
2-oxobutanedioic acid

> <FORMULA>
C4H4O5

> <MASS>
132.07160

> <MONOISOTOPIC_MASS>
132.00587

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

> <INCHIKEY>
KHPXUQMNIQBQEV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1705475

> <CAS_REGISTRY_NUMBER>
328-42-7

> <GMELIN_REGISTRY_NUMBER>
1042886

> <REAXYS_REGISTRY_NUMBER>
1705475

> <CHEMIDPLUS>
328-42-7

> <KEGG_COMPOUND_ACCESSION>
C00036

> <KNAPSACK_ACCESSION>
C00001197

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170061

> <METACYC_ACCESSION>
OXALACETIC_ACID

> <NIST_CHEMISTRY_WEBBOOK>
328-42-7

> <PDBECHEM_ACCESSION>
OAA

> <WIKIPEDIA_ACCESSION>
Oxaloacetic_acid

> <PUBMED_CITATION>
15710237; 17190852; 19793063; 21825143; 22451473; 28322963; 4014670; 8422384

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