Mrv1652305062021442D          

 15 14  0  0  1  0            999 V2000
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109729

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)

> <INCHI_KEY>
KWMLJOLKUYYJFJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O8

> <MOLECULAR_WEIGHT>
226.181

> <EXACT_MASS>
226.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.831538764145805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6,7-hexahydroxyheptanoic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
158.68

> <JCHEM_REFRACTIVITY>
44.23350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucoheptonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109729

> <GENERIC_NAME>
Glucoheptonic acid

$$$$