8468
  -OEChem-04150811232D

 20 20  0     0  0  0  0  0  0999 V2000
    2.8660   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methoxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3-methoxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
1.1

> <PUBCHEM_EXACT_MASS>
168.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_SUBSTANCE_ID>
8897

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06672

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 121-34-6
ChEBI: 30816
CCD: VNL
3DMET: B01021
Is a reactant or product of enzyme EC 1.2.1.67
Is a reactant or product of enzyme EC 1.2.3.9
Is a reactant or product of enzyme EC 1.2.3.-
Is a reactant or product of enzyme EC 1.14.13.82

> <PUBCHEM_SUBSTANCE_SYNONYM>
121-34-6
4-Hydroxy-3-methoxybenzoate
4-Hydroxy-3-methoxybenzoic acid
C06672
Vanillate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
121-34-6

> <PUBCHEM_XREF_EXT_ID>
C06672

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06672

> <PUBCHEM_CID_ASSOCIATIONS>
8468  1

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$