-OEChem-05031011042D

 11 11  0     0  0  0  0  0  0999 V2000
   16.5861  -13.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9949  -11.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2057  -13.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7969  -13.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8032  -15.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0014  -13.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924  -15.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205  -15.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924  -17.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205  -17.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8032  -17.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
5216

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02137

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 611-73-4
ChEBI: 18280
PDB-CCD: 173
3DMET: B00392
Is a reactant or product of enzyme EC 1.1.1.-
Is a reactant or product of enzyme EC 1.1.2.-
Is a reactant or product of enzyme EC 1.1.99.31
Is a reactant or product of enzyme EC 1.2.1.58
Is a reactant or product of enzyme EC 1.2.1.-
Is a reactant or product of enzyme EC 3.1.2.25
Is a reactant or product of enzyme EC 4.1.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Oxo-2-phenylacetate
611-73-4
Benzoylformate
Benzoylformic acid
C02137
Phenylglyoxylate
Phenylglyoxylic acid
alpha-Oxo-benzeneacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
611-73-4

> <PUBCHEM_XREF_EXT_ID>
C02137

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02137

> <PUBCHEM_CID_ASSOCIATIONS>
11915  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$