Mrv1652309042000392D          

 18 17  0  0  0  0            999 V2000
    4.5226    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    3.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021256

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\C\C=C/C\C=C\CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+

> <INCHI_KEY>
NIPNNUONNZABRE-BXPSWRNBSA-N

> <FORMULA>
C17H28O

> <MOLECULAR_WEIGHT>
248.4036

> <EXACT_MASS>
248.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54292024504278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,11Z,14E)-heptadeca-8,11,14-trienal

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.4567702203333335

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785380090596878

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599963006

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
84.109

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11Z,14E)-heptadeca-8,11,14-trienal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021256

> <GENERIC_NAME>
(all-Z)-8,11,14-Heptadecatrienal

$$$$