5280581
  Mrv0541 02231214292D          

 22 21  0  0  0  0            999 V2000
    1.6500    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00154

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/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)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
HOBAELRKJCKHQD-QNEBEIHSSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9923704746464174

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01409630611928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00154

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00032

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Dihomo-gamma-linolenic acid

> <SYNONYMS>
(8Z,11Z,14Z)-Icosatrienoic acid; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoate; (Z,Z,Z)-8,11,14-Icosatrienoic acid; 20:3, n-6,9,12 all-cis; 8,11,14-Eicosatrienoic Acid; 8c,11c,14c-eicosatrienoic acid; 8c,11c,14c-Eicosatriensäure; all-cis-8,11,14-eicosatrienoic acid; all-cis-8,11,14-icosatrienoic acid; all-cis-eicosa-8,11,14-trienoic acid; all-cis-Eicosa-8,11,14-triensäure; all-cis-icosa-8,11,14-trienoic acid; C20:3, n-6,9,12 all-cis; cis,cis,cis-8,11,14-eicosatrienoic acid; DGLA; dihomo-γ-linolenic acid; eicosa-8Z,11Z,14Z-trienoic acid; gamma-Homolinolenic acid; Homo-gamma-linolenic acid; Homo-gamma-linolensäure; Homo-γ-linolensäure

> <INTERNATIONAL_BRANDS>
Star GLA; Tona-lean 1000 CLA

> <SALTS>
Sodium dihomo-gamma-linolenate

$$$$