Mrv1909 02282022582D          

 16 15  0  0  0  0            999 V2000
    0.3572    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7863    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.2061    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  6  0  0  0
  3  1  1  0  0  0  0
  3  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
 11  4  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04493

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8588566664088975

> <JCHEM_AVERAGE_POLARIZABILITY>
20.778740900510897

> <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_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516785343402928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754215696016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632905757293

> <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>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04493

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose-6-phosphate

> <SYNONYMS>
D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; keto-D-fructose 6-phosphate; Neuberg ester

$$$$