Mrv0541 02251200362D          

 23 22  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -0.6336    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  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027365

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)

> <INCHI_KEY>
YGJTUEISKATQSM-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60164563633831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-oxoicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.767698232000001

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718406919385

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588381771795346

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
100.57209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-oxoicosa-5,8,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027365

> <GENERIC_NAME>
15-KETE

$$$$