
  Mrv0541 02231216312D          

 16 16  0  0  0  0            999 V2000
   -0.2387    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.4807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1902   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.8932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6677    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000386

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
HXXFSFRBOHSIMQ-QTVWNMPRSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.682088928835967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188934582423325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-mannose 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
