Mrv1652306222023422D          

 21 21  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  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
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434    2.0625    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  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
    1.4289    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
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  4 19  1  6  0  0  0
  5 20  1  1  0  0  0
 21  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00288

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1

> <INCHI_KEY>
HXXFSFRBOHSIMQ-GASJEMHNSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.65211339715654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218893458242332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00288

> <GENERIC_NAME>
Glucose 1-phosphate

> <SYNONYMS>
a-D-Glucopyranosyl phosphate; a-D-Glucose 1-phosphate; alpha-D-Glucopyranosyl phosphate; alpha-D-Glucose 1-phosphate; alpha-d-glucose-1-phosphate; alpha-delta-Glucopyranosyl phosphate; alpha-delta-Glucose 1-phosphate; alpha-delta-glucose-1-phosphate; Cori ester; D-Glucopyranose 1-phosphate; D-glucose 1-phosphate; D-glucose-1-P; D-Glucose-1-phosphate; delta-Glucopyranose 1-phosphate; delta-glucose 1-phosphate; delta-glucose-1-P; delta-Glucose-1-phosphate; Glucose 1-phosphate; Glucose 1-phosphic acid; Glucose monophosphate; Glucose-1-phosphate; glucose-1P

$$$$