Mrv1652304202019592D          

 26 25  0  0  1  0            999 V2000
   20.0281   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8861   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -6.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1717   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7411   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -7.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0267   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1702   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1717   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0281   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8846   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 17  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB112228

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](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/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

> <INCHI_KEY>
SXWGPVJGNOLNHT-VFLUTPEKSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38747068988632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.8053069119999994

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9319599563623

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329333179094752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749378066483987

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.6504

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-cooh-LTB4

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112228

> <GENERIC_NAME>
20-Carboxy-leukotriene B4

$$$$