Mrv0541 02251201562D          

 22 21  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    0.0809    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  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027529

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC=CCC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)

> <INCHI_KEY>
UNSRRHDPHVZAHH-UHFFFAOYSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.333073617353136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosa-5,8,11-trienoic acid

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.62

> <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>
98.8374

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mead acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027529

> <GENERIC_NAME>
5,8,11-Eicosatrienoic acid

$$$$