Mrv0541 02231220332D          

 23 22  0  0  0  0            999 V2000
   15.4249   -3.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2841   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5697   -4.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670   -6.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670   -7.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960   -4.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249   -4.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1407   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4263   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1394   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8553   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7118   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2828   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9973   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8540   -4.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5683   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8540   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5697   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006111

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8-,13-10-,17-14-

> <INCHI_KEY>
ZNHVWPKMFKADKW-FYMOKONMSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84239793414506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8Z,10Z,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720826396394717

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630645050488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710672078515

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006111

> <GENERIC_NAME>
12-HETE

> <SYNONYMS>
(E,Z,Z,Z)-12-hydroxy-5,8,10,14-Eicosatetraenoate; (E,Z,Z,Z)-12-hydroxy-5,8,10,14-Eicosatetraenoic acid; 12-HETE; 12-Hydroxy-5,8,10,14-eicosatetraenoate; 12-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoate; 12-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid; 12-hydroxyeicosatetraenoate; 12-hydroxyeicosatetraenoic acid

$$$$