Mrv1652309042000292D          

 20 20  0  0  0  0            999 V2000
    0.5582    1.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1562    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    0.1812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2727   -0.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.1812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5852   -0.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.2313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1562   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5852    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.0063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    2.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.4188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1 16  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  6  0  0  0
  7  8  1  1  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000508

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
RWHOZGRAXYWRNX-VFUOTHLCSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.959614359562895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.1796712806666663

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4915079093370291

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649397555635149

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
57.669200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03514

> <GENERIC_NAME>
alpha-D-Glucose 1,6-bisphosphate

$$$$