Mrv0541 02251208062D          

 26 25  0  0  1  0            999 V2000
   15.4784   -9.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909  -10.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7159  -10.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1284  -11.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9534  -11.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3659  -11.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9534  -12.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1909  -11.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4784  -11.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6534  -11.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2409  -10.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4159  -10.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7659   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5284   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534   -8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -6.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -7.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040939

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t18-/m0/s1

> <INCHI_KEY>
RYMSXFPLTLWXCK-VJNSNPJLSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81711053369462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienedioic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.2188219103333338

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.839876599906946

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2325467783024155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545515117498037

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
102.6597

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Oxo-10,11-dihydro-20-carboxy-leukotriene B4

$$$$