Mrv1718006211812162D          

 20 19  0  0  0  0            999 V2000
   -3.2152   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
  2  1  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  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
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14104

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/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)/b7-6-,10-9-

> <INCHI_KEY>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86492653946456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleic

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14104

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Linoleic acid

> <SYNONYMS>
(9Z,12Z)-Octadecadienoic acid; (Z,Z)-9,12-octadecadienoic acid; 9-cis,12-cis-Octadecadienoic acid; 9Z,12Z-octadecadienoic acid; acide cis-linoléique; acide linoléique; ácido linoleico; all-cis-9,12-octadecadienoic acid; C18:2 9c, 12c omega6 todos cis-9,12-octadienoico; cis,cis-9,12-octadecadienoic acid; cis,cis-linoleic acid; LA; Linolic acid

> <PRODUCTS>
Bio-efa Borage Gla 240 Cap; Bio-efa Borage Gla 90 Cap; Black Currant Seed Oil Cap; Borage Oil Capsules; Cavan One; Dr.Different VITAACNAL TX Capsule Serum; Evening Primrose Oil + Vit E Cap; Evening Primrose Oil Cap; Evening Primrose Oil Cap 500mg W Vit E; Flaxseed Oil Capsules; Gla 130 Primrose Oil; Hi-GA Evening Primerose Oil Liq; Huile D'onagre Vitamin E; Lancell Slimming; Nuprimol Cap; PrimaCare; UltimateCare ONE; Virt-Care One

> <SALTS>
Potassium linolate; Sodium linolate

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