Mrv1572004261616502D          

 32 31  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039500

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])CC(O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4+,11-6+,14-9+,15-10+

> <INCHI_KEY>
NNPWRKSGORGTIM-ZWVZQMQISA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.396645579226245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,9E,11E,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72082034747065

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900974695755

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2910050885631987

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.98499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,9E,11E,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
8,15-DiHETE

> <CAS>
77667-08-4

$$$$