Mrv1652304062013112D          

 22 22  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -2.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -1.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -2.7992    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096175

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)

> <INCHI_KEY>
YDBDCESYCNBVOY-UHFFFAOYSA-N

> <FORMULA>
C12H16O9S

> <MOLECULAR_WEIGHT>
336.315

> <EXACT_MASS>
336.0515028

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.537528213462824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.2258611213609356

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.439718467320809

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9235857426642466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738911472037916

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
72.66259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096175

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

$$$$