Mrv0541 02251208092D          

 26 25  0  0  1  0            999 V2000
    9.3522  -20.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9246  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536  -21.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -22.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7825  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680  -23.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -23.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825  -24.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -24.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970  -25.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2115  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259  -25.5562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9259  -24.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -25.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -26.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -27.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549  -28.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694  -28.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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>
CHEM040982

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/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/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1

> <INCHI_KEY>
ZZSBUQYGAPWEOJ-RMQNAGPKSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28840284928194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.095944652666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.56294218951669

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344967330387

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349577007

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
106.05399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
20-Dihydroxyleukotriene B4

$$$$