Mrv1652303102016572D          

 20 21  0  0  0  0            999 V2000
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -7.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -7.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -6.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -6.8320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096183

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=C(O)C(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)

> <INCHI_KEY>
OMISYDASOKPVDK-UHFFFAOYSA-N

> <FORMULA>
C11H12O8S

> <MOLECULAR_WEIGHT>
304.273

> <EXACT_MASS>
304.02528805

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.690075953727153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
1.4864433866666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.091899520766974

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.257624405104421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731899701527436

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
65.28040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096183

> <GENERIC_NAME>
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate

$$$$