Mrv0541 02241221492D          

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6087    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  2  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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB010129

> <DATABASE_NAME>
foodb

> <SMILES>
[K+].CCCCCCCC\C=C/CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;

> <INCHI_KEY>
MLICVSDCCDDWMD-KVVVOXFISA-M

> <FORMULA>
C18H33KO2

> <MOLECULAR_WEIGHT>
320.5517

> <EXACT_MASS>
320.211762161

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.602109449721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.2393

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium oleate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010129

> <GENERIC_NAME>
Potassium oleate

$$$$