Mrv1652303262014172D          

 23 22  0  0  0  0            999 V2000
    9.6812  -15.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -14.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -14.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313  -14.0800    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109598

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
OPPIPPRXLIDJKN-JPURVOHMSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00484816971378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.200452284

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.444729922540997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197721762113055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2920754675696142

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.62349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109598

> <GENERIC_NAME>
17-HETE

$$$$