Mrv1718005021816162D          

 23 22  0  0  0  0            999 V2000
   -5.2658    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  8  1  0  0  0  0
  8  9  2  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  1  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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02087

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+

> <INCHI_KEY>
IUKXMNDGTWTNTP-RHDCIPCHSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4618079889033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.718281400666667

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823836012873

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706522580879

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
100.35289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02087

> <NAME>
15-HETrE

> <UNII>
3M5V8JV62J

$$$$