Mrv0541 02241221382D          

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.0784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1496    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8640   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2930   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0075    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7219   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  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
 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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
CHEM007528

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;

> <INCHI_KEY>
STFSJTPVIIDAQX-LTRPLHCISA-M

> <FORMULA>
C22H39NaO4

> <MOLECULAR_WEIGHT>
390.5324

> <EXACT_MASS>
390.274604411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10586322940034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
7.886173382666668

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5486803345261393

> <JCHEM_PKA_STRONGEST_BASIC>
-6.835285634486588

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
118.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM STEARYL FUMARATE

> <CAS>
4070-80-8

$$$$