Mrv1533007211515422D          
 
 15 15  0  0  1  0            999 V2000
    9.6525   -8.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4775   -8.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7324   -7.8366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0650   -7.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976   -7.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6200   -7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624   -9.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1676   -9.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469   -8.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3158   -7.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -7.5839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -6.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700   -7.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -8.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1019   -7.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  4  0  0  0
  3 10  1  4  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006010

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1(O)O[C@H](CS(O)(=O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6?/m1/s1

> <INCHI_KEY>
QTQNAYQDKCBJTC-VRPWFDPXSA-N

> <FORMULA>
C6H12O8S

> <MOLECULAR_WEIGHT>
244.21

> <EXACT_MASS>
244.02528852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.44671340728264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-3.0476066006666667

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.285950998820272

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2987775980959233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450942600090407

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
44.754799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23908

> <GENERIC_NAME>
6-Deoxy-6-sulfo-D-fructose

$$$$