Mrv0541 02241216282D          

 31 29  0  0  0  0            999 V2000
   -8.1876    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.2590    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -3.2101    0.0000 Na  0  3  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   1
M  END
> <DATABASE_ID>
FDB010802

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6.Na/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;+1/p-1

> <INCHI_KEY>
ODFAPIRLUPAQCQ-UHFFFAOYSA-M

> <FORMULA>
C24H43NaO6

> <MOLECULAR_WEIGHT>
450.5844

> <EXACT_MASS>
450.295733783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07748142667417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
7.531003321000002

> <ALOGPS_LOGS>
-7.29

> <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>
2.32e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010802

> <GENERIC_NAME>
Sodium stearoyl 2-lactylate

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