Mrv0541 02241201202D          

 23 22  0  0  1  0            999 V2000
   18.6039   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3184   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3184   -8.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6039  -10.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8894  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8894  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1750  -12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4605  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0329   -9.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460  -12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3170  -10.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8881  -12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1736  -11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1736  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592  -10.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302  -10.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0302   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157  -10.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  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
  2  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  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0011136

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1

> <INCHI_KEY>
XFUXZHQUWPFWPR-DZBJBCEBSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93337533984214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.122498554

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.759137070540817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772008812503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5919536136356913

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.70050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19S-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011136

> <GENERIC_NAME>
19(S)-HETE

$$$$