Mrv1718003091817522D          

 23 21  0  0  0  0            999 V2000
   -0.5422    4.3810    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2075    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    2.7568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0  0  0  0
 22 14  1  0  0  0  0
 17 19  1  0  0  0  0
 13  6  1  0  0  0  0
 21  9  1  0  0  0  0
 20 18  1  0  0  0  0
  5 23  1  0  0  0  0
  4 22  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 14 12  1  0  0  0  0
  7 16  1  0  0  0  0
 10 13  2  0  0  0  0
 18  2  1  0  0  0  0
 23 11  1  0  0  0  0
 17 20  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
  3 21  1  0  0  0  0
  2  5  1  0  0  0  0
  6  4  1  0  0  0  0
M  CHG  2   1   1  19  -1
M  END
> <DATABASE_ID>
DBSALT002649

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22);/q;+1/p-1/b7-6-,10-9-,13-12-;

> <INCHI_KEY>
SQGOEODKLMPIRQ-HPFCUAHCSA-M

> <FORMULA>
C20H33NaO2

> <MOLECULAR_WEIGHT>
328.472

> <EXACT_MASS>
328.23782458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62815656032339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
109.67450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium cis-8,11,14-eicosatrienoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002649

> <NAME>
Sodium dihomo-gamma-linolenate

> <DRUG_DRUGBANK_ID>
DB00154

> <DRUG_NAME>
Dihomo-gamma-linolenic acid

> <CAS_NUMBER>
65881-87-0

> <UNII>
DIY57A1X5I

$$$$