Mrv0541 02271200282D          

 27 26  0  0  0  0            999 V2000
    4.3147  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0332  -15.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188  -14.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7477  -15.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1767  -15.2701    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029604

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25/h3-4,6-7,9-10,12-13,15-16,18-19,25H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
CXWASNUDKUTFPQ-KUBAVDMBSA-N

> <FORMULA>
C24H36O3

> <MOLECULAR_WEIGHT>
372.5408

> <EXACT_MASS>
372.266445018

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57822893811415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.208256871666666

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096551894146636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7565682015002624

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
122.4506

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029604

> <GENERIC_NAME>
Cervonoyl ethanolamide

$$$$