Mrv0541 02251208062D          

 25 24  0  0  1  0            999 V2000
   13.4242   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   -9.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -11.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -13.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808  -15.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098  -15.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387  -15.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5677  -15.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2822  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2822  -13.8624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5677  -13.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9966  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9966  -12.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7111  -12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7111  -11.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4256  -10.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9966  -10.9749    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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 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
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029119

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1

> <INCHI_KEY>
CZWPUWRHQBAXJS-PABROBRYSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.841175653121134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.100208548333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.576950385007844

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344831183943

> <JCHEM_PKA_STRONGEST_BASIC>
-1.412583301064947

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
104.01629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029119

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

$$$$