Mrv0541 02251208062D          

 26 25  0  0  1  0            999 V2000
   10.6248   -9.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248  -10.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103  -10.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393  -10.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537  -11.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537  -12.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682  -13.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682  -13.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537  -14.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537  -15.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393  -15.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827  -15.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117  -15.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406  -15.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406  -14.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6261  -13.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551  -13.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551  -13.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7695  -12.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7695  -11.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4840  -11.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551  -11.3824    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  2  0  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>
FDB029118

> <DATABASE_NAME>
foodb

> <SMILES>
OC(O)CCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@H](O)CCCC(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/h2,4-8,12-13,18-19,22-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1

> <INCHI_KEY>
SBSLZLBZGOASJL-NZXMSVEXSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43790708536186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.507283140666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.562900140553307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344726110753

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545246135801762

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
105.15659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029118

> <GENERIC_NAME>
12-Oxo-20-dihydroxy-leukotriene B4

$$$$