Mrv1533006101514072D          

 15 15  0  0  1  0            999 V2000
   23.3505  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3505  -16.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2084  -16.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7795  -17.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7795  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2084  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0650  -15.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4940  -15.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0650  -15.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4940  -15.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7795  -16.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9228  -15.0289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9228  -15.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9258  -14.2258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.6652  -15.0368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
  8  6  1  6  0  0  0
  6 12  1  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
> <DATABASE_ID>
M2MDB006356

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O9P/c6-1-2(7)4(9)13-5(3(1)8)14-15(10,11)12/h1-9H,(H2,10,11,12)/p-2/t1-,2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
VPFDELVVUOEHIT-OGZQUKKDSA-L

> <FORMULA>
C5H9O9P

> <MOLECULAR_WEIGHT>
244.093

> <EXACT_MASS>
243.999516028

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06125306674756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl phosphate

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.7899942490000003

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.210795537073449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1474188528484168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7121029944501016

> <JCHEM_POLAR_SURFACE_AREA>
162.57000000000002

> <JCHEM_REFRACTIVITY>
39.6203

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24239

> <GENERIC_NAME>
β-D-glucose 1-phosphate

$$$$