Mrv0541 09061400462D          

 27 24  0  0  0  0            999 V2000
   -1.9236    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1991    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6019    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
FDB010784

> <DATABASE_NAME>
foodb

> <SMILES>
[Zn++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
WHMDKBIGKVEYHS-UHFFFAOYSA-L

> <FORMULA>
C12H22O14Zn

> <MOLECULAR_WEIGHT>
455.704

> <EXACT_MASS>
454.03010199

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54901206868636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010784

> <GENERIC_NAME>
Zinc(II) gluconate

$$$$