Mrv0541 02231219582D          

 23 22  0  0  1  0            999 V2000
   22.5282  -18.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9557  -23.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2412  -21.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861  -16.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6716  -15.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6716  -14.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3847  -20.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6703  -21.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1006  -17.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9571  -14.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8136  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5282  -19.4040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3847  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6703  -21.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0992  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1006  -18.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861  -18.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2427  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9571  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9557  -22.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6716  -19.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004679

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1

> <INCHI_KEY>
NLUNAYAEIJYXRB-VYOQERLCSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70934241111525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720826396228208

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6769007320864375

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087107941991405

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.4695

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8(S)-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004679

> <GENERIC_NAME>
8-HETE

> <SYNONYMS>
(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate; (5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid; 8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoate; 8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid; 8S-HETE; 8S-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoate; 8S-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid

$$$$