Mrv0541 02241218492D          

 41 38  0  0  0  0            999 V2000
   -6.4064    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7466    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    0.1233    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -6.4615   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6914   -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
 13 14  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  CHG  3  19  -1  21   2  40  -1
M  END
> <DATABASE_ID>
FDB011517

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

> <INCHI_KEY>
CJZGTCYPCWQAJB-UHFFFAOYSA-L

> <FORMULA>
C36H70CaO4

> <MOLECULAR_WEIGHT>
607.017

> <EXACT_MASS>
606.490001883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dioctadecanoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.74

> <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>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(n-octadecanoate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011517

> <GENERIC_NAME>
Calcium octadecanoate

$$$$