HMDB0240382
  Mrv1652307161920002D          

 15 15  0  0  0  0            999 V2000
    3.2153    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240382

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
NGQYUDIZIPNWJV-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099005961385547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
1.1983847343333331

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.011374229951698

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6927450756577658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.463335649553195

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0240382

> <GENERIC_NAME>
Protocatechuic acid 4-O-sulfate

$$$$
