Mrv0541 07301213342D          

 24 24  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  6  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
 24  7  1  0  0  0  0
M  CHG  2  13  -1  14  -1
M  END
> <DATABASE_ID>
M2MDB001608

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1

> <INCHI_KEY>
KMEJCSKJXSBBAN-NNPWBXLPSA-L

> <FORMULA>
C7H13O10P

> <MOLECULAR_WEIGHT>
288.1459

> <EXACT_MASS>
288.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
22.964599319015214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.6864401913333325

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218846063852295

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553241541122095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745062434812723

> <JCHEM_POLAR_SURFACE_AREA>
182.79999999999998

> <JCHEM_REFRACTIVITY>
50.5154

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21200

> <GENERIC_NAME>
D-Glycero-D-manno-heptose 1-phosphate

$$$$