Mrv1718006211812202D          

 21 19  0  0  0  0            999 V2000
   -1.5500    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.3558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.6739    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
M  CHG  2   9  -1  21   1
M  END
> <DATABASE_ID>
DBSALT002735

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-;

> <INCHI_KEY>
BAYJYBALPIYBQQ-NBTZWHCOSA-M

> <FORMULA>
C18H31KO2

> <MOLECULAR_WEIGHT>
318.542

> <EXACT_MASS>
318.19611173

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.413943630866875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.45

> <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>
99.3559

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium linoleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002735

> <NAME>
Potassium linolate

> <DRUG_DRUGBANK_ID>
DB14104

> <DRUG_NAME>
Linoleic acid

> <CAS_NUMBER>
3414-89-9

> <UNII>
3S022W5099

$$$$