Mrv0541 02241215072D          

 31 29  0  0  0  0            999 V2000
   -8.1870    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    1.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -0.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.2583    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -2.5493    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  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
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  2  28  -1  31   2
M  END
> <DATABASE_ID>
FDB017059

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6.Ca/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+2/p-1

> <INCHI_KEY>
CXVNZMXOIVDHCC-UHFFFAOYSA-M

> <FORMULA>
C24H43CaO6

> <MOLECULAR_WEIGHT>
467.673

> <EXACT_MASS>
467.268555263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07748142667417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.531003321000002

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486902378430047

> <JCHEM_PKA_STRONGEST_BASIC>
-6.910680922355764

> <JCHEM_POLAR_SURFACE_AREA>
92.73

> <JCHEM_REFRACTIVITY>
127.81789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017059

> <GENERIC_NAME>
Calcium stearoyl 2-lactylate

$$$$