Mrv0541 02241217162D          

 29 26  0  0  0  0            999 V2000
   -4.8003    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0634    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5364    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.6067    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 21 22  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  3  13  -1  15   2  28  -1
M  END
> <DATABASE_ID>
FDB011454

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C12H24O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2

> <INCHI_KEY>
HIAAVKYLDRCDFQ-UHFFFAOYSA-L

> <FORMULA>
C24H46CaO4

> <MOLECULAR_WEIGHT>
438.698

> <EXACT_MASS>
438.302201115

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37436471370939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium didodecanoate

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
69.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dilaurate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011454

> <GENERIC_NAME>
Calcium dodecanoate

$$$$