Mrv1718004061815242D          

 14 13  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1894    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    1.4288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.8413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0460    0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2  12  -1  14  -1
M  END
> <DATABASE_ID>
DBMET02033

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1

> <INCHI_KEY>
FNZLKVNUWIIPSJ-WHFBIAKZSA-L

> <FORMULA>
C5H9O8P

> <MOLECULAR_WEIGHT>
228.094

> <EXACT_MASS>
228.004601408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.775493287205233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-1,3,4-trihydroxy-5-(phosphonooxy)pentan-2-one

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504375798925612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4785529592113278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529333

> <JCHEM_POLAR_SURFACE_AREA>
150.18

> <JCHEM_REFRACTIVITY>
40.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1,3,4-trihydroxy-5-(phosphonooxy)pentan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02033

> <NAME>
D-Xylulose-5-phosphate

$$$$