-OEChem-03101014052D

 14 14  0     1  0  0  0  0  0999 V2000
   -2.4448   -2.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.9207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0241   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7910

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05584

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 55-10-7
3DMET: B05077
Is a reactant or product of enzyme EC 1.2.1.5
Is a reactant or product of enzyme EC 2.1.1.6

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Methoxy-4-hydroxymandelate
55-10-7
C05584
Vanillylmandelic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
55-10-7

> <PUBCHEM_XREF_EXT_ID>
C05584

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05584

> <PUBCHEM_CID_ASSOCIATIONS>
1245  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$