Mrv0541 02231219382D          

 20 19  0  0  0  0            999 V2000
   25.5900  -16.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -16.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -16.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -18.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5915  -16.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -19.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -15.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3045  -17.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5915  -17.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7335  -19.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5915  -19.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1624  -20.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1624  -15.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3045  -16.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3059  -18.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7335  -20.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3059  -19.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4480  -20.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5915  -20.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -20.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13854

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
VZCCETWTMQHEPK-QNEBEIHSSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.4296

> <EXACT_MASS>
278.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.991703884729908

> <JCHEM_AVERAGE_POLARIZABILITY>
33.803809270314225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13854

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gamolenic acid

> <SYNONYMS>
(6,9,12)-linolenic acid; (6Z,9Z,12Z)-Octadecatrienoic acid; (Z,Z,Z)-6,9,12-octadecatrienoic acid; 18:3 (n-6); 6-cis,9-cis,12-cis-octadecatrienoic acid; 6,9,12-Octadecatrienoic acid; all-cis-6,9,12-octadecatrienoic acid; gamma-Linolenic acid; Gammalinolenic acid; gamoleic acid; Gamolenic acid; GLA; Octadeca-6,9,12-triensäure; γ-linolenic acid; γ-Linolensäure

> <PRODUCTS>
Beta-carotene 10000I.U. With Borage Oil Cap; Bio-efa Borage Gla 240 Cap; Bio-efa Borage Gla 90 Cap; Black Currant Seed Oil Cap; Borage Oil Capsules; Evening Primrose Oil + Vit E Cap; Evening Primrose Oil Cap; Evening Primrose Oil Cap 500mg W Vit E; Gla 130 Primrose Oil; Hi-GA Evening Primerose Oil Liq; Nuprimol Cap; Pro-gla Caps

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