Mrv0541 02231219372D          

 24 23  0  0  1  0            999 V2000
   26.7301  -14.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3025  -14.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1605  -11.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7316  -11.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8722  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5866  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1577  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3012  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4433  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0157  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7287  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7301  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4446  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0142  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1591  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7316  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7316  -13.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0171  -14.4575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4460  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8736  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0171  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5881  -15.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3025  -15.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4460  -11.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
 18  2  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  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>
BMDB0002995

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,15-11-/t19-/m1/s1

> <INCHI_KEY>
RRTYEHFGQWNQKK-KIQAWMAPSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.03289082592938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.900985331999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306559045596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545514605843827

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.8777

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene B

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002995

> <GENERIC_NAME>
12-Keto-tetrahydro-leukotriene B4

> <SYNONYMS>
12-keto-10,11,14,15-tetrahydro-LTB4; 5S-hydroxy-12-keto-6Z,8E-eicosadienoate; 5S-hydroxy-12-keto-6Z,8E-eicosadienoic acid

$$$$