Mrv0541 05281313312D          
 
 22 21  0  0  0  0            999 V2000
   12.8416  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3775  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2375  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018  -11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547  -10.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2492  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9603  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030126

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
JAZBEHYOTPTENJ-JLNKQSITSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92931841565799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
6.225249154333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.07059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosapentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030126

> <GENERIC_NAME>
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate

$$$$