Mrv1718003061815562D          

 13 12  0  0  0  0            999 V2000
   -2.7676    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
DBMET01994

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C=O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1

> <INCHI_KEY>
IAJILQKETJEXLJ-UHFFFAOYSA-M

> <FORMULA>
C6H9O7

> <MOLECULAR_WEIGHT>
193.132

> <EXACT_MASS>
193.03537621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.70572194826535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-oxohexanoate

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.248086025

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.266497971762256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237887361095488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897568428527263

> <JCHEM_POLAR_SURFACE_AREA>
138.12

> <JCHEM_REFRACTIVITY>
48.0501

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-oxohexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01994

> <NAME>
D-glucuronate

$$$$