
  Mrv0541 02231219132D          

 16 16  0  0  1  0            999 V2000
    0.2319    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9466    0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4904   -0.9505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9466   -0.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.7071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9160    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -0.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -0.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.1711    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  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01586

> <DATABASE_NAME>
hmdb

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

> <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_AVERAGE_POLARIZABILITY>
20.65639725954

> <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

> <HMDB_ID>
HMDB01586

> <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 monophosphate; Glucose-1-phosphate; Glucose-1P

$$$$
