Mrv0541 02231219582D          

 23 22  0  0  1  0            999 V2000
   23.6034  -18.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019  -24.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0310  -24.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6034  -18.8568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8902  -18.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0310  -22.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1758  -17.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6048  -17.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3164  -22.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8889  -19.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0310  -21.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4613  -18.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4599  -20.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3193  -18.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3164  -23.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1743  -18.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7454  -21.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4599  -19.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7454  -20.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3178  -19.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7468  -17.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0323  -18.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0323  -18.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004682

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6+,10-7-,14-11-,16-13-/t19-/m0/s1

> <INCHI_KEY>
GCZRCCHPLVMMJE-RSPKXIRXSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17263209874194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72081997446215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772002441719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087135050897157

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004682

> <GENERIC_NAME>
11(R)-HETE

> <SYNONYMS>
11-HETE; 11-hydroxy-arachidonic acid; 11-hydroxyeicosatetraenoate; 11-hydroxyeicosatetraenoic acid; 11R-hydroxy-5E,8Z,12Z,14Z-eicosatetraenoate; 11R-hydroxy-5E,8Z,12Z,14Z-eicosatetraenoic acid

$$$$