Mrv0541 02231219062D          

 12 12  0  0  1  0            999 V2000
   -0.5475    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5475   -0.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1672    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8895    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1672   -1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.7148    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022595

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1

> <INCHI_KEY>
APIQNBNBIICCON-FKMSRSAHSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.285903127904255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-one

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.317363043666667

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78856668042337

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362549225546926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986634539472109

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
35.156699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-b-D-galactose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022595

> <GENERIC_NAME>
3-Keto-b-D-galactose

$$$$