Mrv0541 05061305392D          

 21 20  0  0  0  0            999 V2000
    7.2231    5.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    3.5209    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
    8.3033    2.7413    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
    5.3328    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1177    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
    6.1429    0.2467    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
    4.2526    1.3381    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
    6.4129    1.6499    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
    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
    7.7632   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002984

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+

> <INCHI_KEY>
OYKAXBUWOIRLGF-VMBRNALUSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55878241264822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.1979071260000005

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7666957396108405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1482183611819945

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
90.85449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colnelenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002984

> <GENERIC_NAME>
(2'E,4'Z,7'Z,8E)-Colnelenic acid

$$$$