LMFA04000044
  Mrv1652303312018252D          

 24 23  0  0  0  0            999 V2000
   19.8432    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5536    5.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432    6.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1277    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4118    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6960    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2642    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5484    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9691    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021831

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
YUFFSWGQGVEMMI-JLNKQSITSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.102772290562484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.27260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clupanodonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021831

> <GENERIC_NAME>
7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid

$$$$