Fructose-6-phosphate.mol
  Mrv0541 02231218202D          

 16 15  0  0  0  0            999 V2000
   -2.8322   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7697   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8803   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000047

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1

> <INCHI_KEY>
GSXOAOHZAIYLCY-HSUXUTPPSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.8699416339347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5166974376372915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754207196326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276329057572926

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-fructose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
