
  Mrv0541 02231219512D          

 16 16  0  0  1  0            999 V2000
   25.4547  -12.4935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9698  -11.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1221  -12.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9397  -13.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5573   -9.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7669   -9.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7998  -10.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3544  -11.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9193  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7873  -12.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7368   -9.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -11.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2519   -9.9752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6644  -11.2448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5844  -10.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8394  -11.2448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  5 11  1  0  0  0  0
 13  6  1  6  0  0  0
 15  7  1  6  0  0  0
 16  8  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 11  1  1  0  0  0
 14 12  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000547

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
BGWGXPAPYGQALX-ARQDHWQXSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.9120610633656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-fructofuranose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
