 
  Mrv1533006041517302D          
 
 18 18  0  0  1  0            999 V2000
   14.5182  -12.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2147  -11.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114  -13.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7425  -11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9112  -12.2926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2389  -13.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8115  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9387  -13.0788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6144  -11.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2734  -14.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6731  -13.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3006  -11.3585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9936  -10.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7488  -12.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8488  -10.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458  -12.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425  -11.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0470  -10.6994    0.0000 O   0  0  0  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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  6  8  1  0  0  0  0
  4 16  1  6  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004405

> <DATABASE_NAME>
M2MDB

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

> <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)/t2-,3+,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
KMEJCSKJXSBBAN-ZUHYCWGWSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.161

> <EXACT_MASS>
290.040283681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.36460894127351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.6864401913333325

> <ALOGPS_LOGS>
-0.91

> <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>
177.14

> <JCHEM_REFRACTIVITY>
52.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
