Mrv0541 02231219542D          

 24 23  0  0  1  0            999 V2000
   38.9978  -25.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1398  -27.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5689  -27.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5702  -24.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4281  -21.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4281  -22.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5689  -25.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5689  -25.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1427  -21.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7137  -22.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2833  -24.7347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.8543  -26.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1427  -20.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7137  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2833  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9992  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8543  -27.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2847  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9978  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5702  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7122  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8557  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4268  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1413  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004234

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1

> <INCHI_KEY>
SJVWVCVZWMJXOK-NOJHDUNKSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22862404671311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.5368871649999996

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.576950530711784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344731373186

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5452461358017588

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
102.0876

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-oxo-LTB4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004234

> <GENERIC_NAME>
12-Keto-leukotriene B4

> <SYNONYMS>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoate; (5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid; 12-dehydro-leukotriene B4; 12-Keto-LTB4; 12-Oxo-ltb4; 12-Oxoleukotriene B4; 5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoate; 5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid; 5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoate; 5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid

$$$$