Mrv1652309191822302D          

 20 20  0  0  1  0            999 V2000
   -0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.9745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  2  1  1  0  0  0  0
  2  6  1  1  0  0  0
  1  3  1  0  0  0  0
  3  8  1  1  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  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>
M2MDB000699

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
RNBGYGVWRKECFJ-OEXCPVAWSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.118994724125272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.1066

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06872

> <GENERIC_NAME>
D-Tagatose 1,6-bisphosphate

$$$$