547
  -OEChem-12200711252D

 20 20  0     0  0  0  0  0  0999 V2000
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGiIgJJjKCFRKAcAEkwBEJmAeI7LTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
1.1

> <PUBCHEM_EXACT_MASS>
168.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <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>
28

> <PUBCHEM_SUBSTANCE_ID>
4388

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01161

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.1.5
Is a reactant or product of enzyme EC 1.2.1.29
Is a reactant or product of enzyme EC 1.13.11.15
Is a reactant or product of enzyme EC 1.14.12.9
Is a reactant or product of enzyme EC 1.14.13.3
Is a reactant or product of enzyme EC 2.1.1.6
Is a reactant or product of enzyme EC 2.1.1.25

> <PUBCHEM_SUBSTANCE_SYNONYM>
102-32-9
3,4-Dihydroxyphenyl acetate
3,4-Dihydroxyphenyl acetic acid
3,4-Dihydroxyphenylacetate
3,4-Dihydroxyphenylacetic acid
C01161
Homoprotocatechuate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
102-32-9

> <PUBCHEM_XREF_EXT_ID>
C01161

> <PUBCHEM_GENBANK_PROTEIN_ID>
1633081
2392056
2392057
8569422
8569423
8569424
8569425
8569426
8569427
8569428
8569429
23200180
33356867
33356868
33356869
33356870
33356871
33356872
33356873
33356874
33356875
33356876
34811050
34811051
34811052
34811053
34811054
34811055
34811344
78101374
78101375
78101376
78101377
78101378
110591018
110591019

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01161

> <PUBCHEM_CID_ASSOCIATIONS>
547  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$