Mrv0541 03261516562D          

 16 16  0  0  0  0            999 V2000
   -0.3557    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.1249    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.6218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.6854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
> <DATABASE_ID>
M2MDB006323

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1OC(COP([O-])([O-])=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O8P/c1-16(12,13)14-2-3-4(8)5(9)6(10)7(11)15-3/h3-11H,1-2H2/q-2

> <INCHI_KEY>
LCUFYJQRCBMIBL-UHFFFAOYSA-N

> <FORMULA>
C7H13O8P

> <MOLECULAR_WEIGHT>
256.148

> <EXACT_MASS>
256.035901536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62101001679136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylidene[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phosphonite

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.7124000000000006

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.70080738087887

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8749571667360723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6492886014093058

> <JCHEM_POLAR_SURFACE_AREA>
145.5

> <JCHEM_REFRACTIVITY>
47.782700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylidene(3,4,5,6-tetrahydroxyoxan-2-yl)methoxyphosphonite

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24206

> <GENERIC_NAME>
β-D-glucose 6-phosphate

$$$$