Mrv1533007211515422D          
 
 19 19  0  0  1  0            999 V2000
   11.6957  -10.5385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5223  -10.5385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7702   -9.7533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1090   -9.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -9.7533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6625   -9.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182  -11.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998  -11.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141  -10.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3488   -9.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -9.5054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -8.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094   -9.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360  -10.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341   -9.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9606   -9.3814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9606   -8.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872   -9.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9606  -10.2079    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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006008

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1

> <INCHI_KEY>
IZVMCURFIBVEOJ-VRPWFDPXSA-N

> <FORMULA>
C6H13O11PS

> <MOLECULAR_WEIGHT>
324.19

> <EXACT_MASS>
323.991619411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.826095497237947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.1711726319999993

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.1632421795911543

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2355802241256626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.674749159772979

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
55.6277

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23906

> <GENERIC_NAME>
6-Deoxy-6-sulfo-D-fructose 1-phosphate

$$$$