Mrv0541 02241219042D          

 27 24  0  0  0  0            999 V2000
    1.7749   -1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -2.5195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -3.6750    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.6009    1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.3713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7749    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
> <DATABASE_ID>
FDB001981

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].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.Ca/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>
NEEHYRZPVYRGPP-UHFFFAOYSA-L

> <FORMULA>
C12H22CaO14

> <MOLECULAR_WEIGHT>
430.373

> <EXACT_MASS>
430.063546567

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75459216185539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724512

> <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>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001981

> <GENERIC_NAME>
Calcium gluconate

$$$$