Mrv1652304062013112D          

 20 20  0  0  0  0            999 V2000
   -0.2062    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096176

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18)

> <INCHI_KEY>
VVUTYASUIRQDDR-UHFFFAOYSA-N

> <FORMULA>
C11H14O8S

> <MOLECULAR_WEIGHT>
306.289

> <EXACT_MASS>
306.040938114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41192776350498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.3717131208749356

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43971845937221

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.993265654731161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389412784929306

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
67.0785

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096176

> <GENERIC_NAME>
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate

$$$$