Mrv1652305271900072D          

 12 13  0  0  1  0            999 V2000
   12.9771   -7.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5464   -8.8314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7618   -7.7515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7618   -8.5765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4922   -8.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0313   -8.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7222   -6.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8013   -9.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464   -7.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771   -8.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672   -8.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -8.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
  3  1  1  1  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 11  5  2  0  0  0  0
  6 12  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023903

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
OGLCQHRZUSEXNB-WHDMSYDLSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.696856003636109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9477935553333332

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.8065345996248

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.144359248692158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.959730505778521

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
32.2986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-tetrahydro-3H-furo[3,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023903

> <GENERIC_NAME>
D-Glucurono-6,3-lactone

$$$$