Mrv0541 02241219152D          

 25 24  0  0  0  0            999 V2000
   -3.3815   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    2.0619    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  13   2
M  END
> <DATABASE_ID>
FDB001225

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].OCC(O)C1OC(=O)C(O)=C1O.OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2

> <INCHI_KEY>
BLORRZQTHNGFTI-UHFFFAOYSA-N

> <FORMULA>
C12H16CaO12

> <MOLECULAR_WEIGHT>
392.326

> <EXACT_MASS>
392.026767131

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one)

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(C-level)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001225

> <GENERIC_NAME>
Calcium ascorbate

$$$$