Mrv1652303262014172D          

 23 22  0  0  0  0            999 V2000
   14.7879   -8.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3754   -9.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5504   -9.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1379  -10.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3129  -10.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004  -11.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754  -11.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629  -10.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754   -9.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8379  -10.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254  -11.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8379  -11.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254  -12.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8379  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754  -13.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004  -13.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3129  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1379  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5504  -12.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3754  -12.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7879  -13.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7879  -11.7502    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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>
BMDB0109597

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-

> <INCHI_KEY>
SAKQICHVWOJSNI-BWWNDVLWSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01613929104697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.982101109561185

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197719174678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.931829051623478

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.31549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109597

> <GENERIC_NAME>
13-HETE

$$$$