LMFA01030158
  Mrv1652305052022592D          

 22 21  0  0  0  0            999 V2000
   18.4557    5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1659    5.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4557    6.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7402    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0244    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3085    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1610    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0135    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5819    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4344    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002925

> <DATABASE_NAME>
bmdb

> <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_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_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>
dihomo-gamma-linolenic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002925

> <GENERIC_NAME>
8,11,14-Eicosatrienoic acid

> <SYNONYMS>
(8Z,11Z,14Z)-Icosatrienoate; (8Z,11Z,14Z)-Icosatrienoic acid; (Z,Z,Z)-8,11,14-Eicosatrienoate; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoate; (Z,Z,Z)-8,11,14-Icosatrienoic acid; (Z,Z,Z)-icosatri-8,11,14-enoate; (Z,Z,Z)-icosatri-8,11,14-enoic acid; 8,11,14-all-cis-Eicosatrienoate; 8,11,14-all-cis-Eicosatrienoic acid; 8,11,14-Eicosatrienoate; 8,11,14-Eicosatrienoic acid; 8,11,14-Icosatrienoate; 8,11,14-Icosatrienoic acid; 8Z,11Z,14Z-eicosatrienoate; 8Z,11Z,14Z-eicosatrienoic acid; all-cis-8,11,14-Eicosatrienoate; all-cis-8,11,14-Eicosatrienoic acid; Bishomo-gamma-linolenate; Bishomo-gamma-linolenic acid; cis,cis,cis-8,11,14-Eicosatrienoate; cis,cis,cis-8,11,14-Eicosatrienoic acid; cis-8,11,14-Eicosatrienoate; cis-8,11,14-Eicosatrienoic acid; cis-8,cis-11,cis-14-Eicosatrienoate; cis-8,cis-11,cis-14-Eicosatrienoic acid; DGLA; Dihomo-gamma-linolenate; Dihomo-gamma-linolenic acid; Eicosatrienoate; Eicosatrienoic acid; gamma-Homolinolenate; gamma-Homolinolenic acid; Homo-gamma-linolenate

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