Mrv0541 02251208072D          

 25 24  0  0  1  0            999 V2000
   10.6877  -13.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377  -11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1627  -11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752  -11.2645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1627  -10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002  -11.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8127  -11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377  -11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377  -13.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502  -14.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377  -14.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502  -15.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377  -16.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0502  -16.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8127  -16.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4002  -16.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002  -15.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752  -15.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1627  -14.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377  -14.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -14.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -15.5514    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  1  0  0  0
  6  8  1  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
 11 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  1  1  0  0  0
 16 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>
FDB029129

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t17-,18-,19-/m1/s1

> <INCHI_KEY>
WRFBDEURXXFJRY-WYMHFOEZSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.915463747707065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.256659266666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658865131639597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339880627137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.233888113707776

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029129

> <GENERIC_NAME>
13,14-Dihydro-lipoxin A4

$$$$