Mrv0541 02231219262D          

 24 24  0  0  1  0            999 V2000
   18.3598  -10.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -5.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -9.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -8.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899   -8.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2574   -8.3265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8053   -8.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1922   -9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8449   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9247   -8.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4075   -8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6699   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944   -9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -7.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -6.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0099   -9.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1152   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121   -9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
 16  2  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022923

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1

> <INCHI_KEY>
BGKHCLZFGPIKKU-DRSVPBQLSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81320961212484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1S,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.737872620333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.74675363107826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.45154130592671

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972323838202795

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.9733

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-iso-PGA1

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022923

> <GENERIC_NAME>
8-iso-PGA1

$$$$