Mrv0541 02241221112D          

 17 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -5.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0312   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  3   1   2   4  -1  10  -1
M  END
> <DATABASE_ID>
FDB020095

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].C\C=C\C=C\C([O-])=O.C\C=C\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;

> <INCHI_KEY>
MCFVRESNTICQSJ-RJNTXXOISA-L

> <FORMULA>
C12H14CaO4

> <MOLECULAR_WEIGHT>
262.315

> <EXACT_MASS>
262.051800091

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.509476592025829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis((2E,4E)-hexa-2,4-dienoate)

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2E,4E)-hexa-2,4-dienoate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020095

> <GENERIC_NAME>
Calcium sorbate

$$$$