Mrv0541 02241214312D          

 22 21  0  0  0  0            999 V2000
    6.3576   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3589    0.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444    1.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0734    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878    0.2273    0.0000 C   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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002946

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-

> <INCHI_KEY>
JYYFMIOPGOFNPK-AGRJPVHOSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57223162600934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.562657148333335

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017807

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
99.1531

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl linolenate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002946

> <GENERIC_NAME>
Ethyl alpha-linolenate

$$$$