-OEChem-03101014052D

 14 14  0     1  0  0  0  0  0999 V2000
   11.7206  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785  -17.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206  -15.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -15.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786  -16.9965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1496  -16.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -15.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -15.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -15.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206  -17.8215    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  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85305368

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:20106

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
3-methoxy-4-hydroxymandelic acid
55-10-7
CHEBI:20106
Vanilmandelic acid
hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
55-10-7

> <PUBCHEM_XREF_EXT_ID>
CHEBI:20106

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20106

> <PUBCHEM_CID_ASSOCIATIONS>
1245  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$