Mrv0541 02241220522D          

 19 17  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
    2.1214   -0.2521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8385    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530   -0.2521    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  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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB010275

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].CCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
GGXKEBACDBNFAF-UHFFFAOYSA-M

> <FORMULA>
C16H31NaO2

> <MOLECULAR_WEIGHT>
278.4059

> <EXACT_MASS>
278.222174911

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88897560975637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hexadecanoate

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
6.256582777666667

> <ALOGPS_LOGS>
-6.35

> <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>
87.9207

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium n-hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010275

> <GENERIC_NAME>
Sodium palmitate

$$$$