
 5-oxo-ODE

 51 50  0  0  0  0  0  0  0  0999 V2000
    0.7132   -0.1663    0.3341 C   0  0  0  0  0
    2.2293   -0.0852    0.4086 C   0  0  0  0  0
    2.7289    1.3382    0.1606 C   0  0  0  0  0
    4.2547    1.4080    0.2327 C   0  0  0  0  0
    4.7647    2.8325    0.0062 C   0  0  0  0  0
    6.2907    2.8858    0.0868 C   0  0  0  0  0
    6.8201    4.3089   -0.1004 C   0  0  0  0  0
    8.3457    4.3390    0.0098 C   0  0  0  0  0
    8.8976    5.7605   -0.1146 C   0  0  0  0  0
   10.3920    5.7625    0.0504 C   0  0  0  0  0
   11.2485    6.2599   -0.8542 C   0  0  0  0  0
   12.6824    6.2130   -0.6695 C   0  0  0  0  0
   13.5406    6.7759   -1.5309 C   0  0  0  0  0
   15.0250    6.7417   -1.4124 C   0  0  0  0  0
   15.6880    7.3816   -2.2299 O   0  0  0  0  0
   15.7018    5.8975   -0.3513 C   0  0  0  0  0
   15.8577    4.4591   -0.8324 C   0  0  0  0  0
   16.5394    3.5883    0.2140 C   0  0  0  0  0
   16.7007    2.1873   -0.3003 C   0  0  0  0  0
   15.8665    1.2997   -0.2419 O   0  0  0  0  0
   17.8834    1.9892   -0.9094 O   0  0  0  0  0
    0.3794   -1.1922    0.5185 H   0  0  0  0  0
    0.3524    0.1359   -0.6542 H   0  0  0  0  0
    0.2482    0.4821    1.0835 H   0  0  0  0  0
    2.6627   -0.7668   -0.3327 H   0  0  0  0  0
    2.5592   -0.4284    1.3961 H   0  0  0  0  0
    2.2936    2.0152    0.9056 H   0  0  0  0  0
    2.3913    1.6812   -0.8249 H   0  0  0  0  0
    4.6884    0.7387   -0.5204 H   0  0  0  0  0
    4.5913    1.0507    1.2137 H   0  0  0  0  0
    4.3322    3.5017    0.7598 H   0  0  0  0  0
    4.4344    3.1924   -0.9756 H   0  0  0  0  0
    6.7216    2.2303   -0.6799 H   0  0  0  0  0
    6.6177    2.5006    1.0605 H   0  0  0  0  0
    6.3825    4.9668    0.6602 H   0  0  0  0  0
    6.5121    4.6939   -1.0799 H   0  0  0  0  0
    8.7813    3.7029   -0.7714 H   0  0  0  0  0
    8.6469    3.9104    0.9745 H   0  0  0  0  0
    8.4613    6.3981    0.6634 H   0  0  0  0  0
    8.6087    6.1874   -1.0824 H   0  0  0  0  0
   10.7674    5.3259    0.9744 H   0  0  0  0  0
   10.8680    6.7080   -1.7704 H   0  0  0  0  0
   13.0328    5.6829    0.2114 H   0  0  0  0  0
   13.1893    7.3157   -2.4061 H   0  0  0  0  0
   15.1551    5.9556    0.5944 H   0  0  0  0  0
   16.6859    6.3403   -0.1532 H   0  0  0  0  0
   16.4372    4.4436   -1.7648 H   0  0  0  0  0
   14.8775    4.0344   -1.0832 H   0  0  0  0  0
   15.9503    3.5446    1.1370 H   0  0  0  0  0
   17.5226    3.9877    0.4877 H   0  0  0  0  0
   17.8438    1.0614   -1.2231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
M  END

>  <Chemical Name>
5-oxo-ODE

>  <PubChem CID>
71751402

>  <Formula>
C18H30O3

>  <Molecular Weight>
294.435000

>  <IUPAC Name>
(6E,8Z)-5-oxooctadeca-6,8-dienoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCC=CC=CC(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCC/C=C\C=C\C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+

>  <InChI Key>
YVWMHFYOIJMUMN-HSINTONASA-N

