
 5-Oxo-ETE

 53 52  0  0  0  0  0  0  0  0999 V2000
    3.9616    5.9885    6.6723 C   0  0  0  0  0
    4.5270    6.0691    5.2633 C   0  0  0  0  0
    5.0106    4.7040    4.7736 C   0  0  0  0  0
    5.5836    4.7940    3.3580 C   0  0  0  0  0
    6.1093    3.4389    2.8798 C   0  0  0  0  0
    6.6922    3.5461    1.4991 C   0  0  0  0  0
    8.0114    3.5223    1.2497 C   0  0  0  0  0
    8.6265    3.6729   -0.1114 C   0  0  0  0  0
    9.1602    5.0639   -0.2879 C   0  0  0  0  0
   10.4569    5.4038   -0.1964 C   0  0  0  0  0
   10.9485    6.8199   -0.2900 C   0  0  0  0  0
   11.1955    7.3778    1.0821 C   0  0  0  0  0
   12.3415    7.9489    1.4819 C   0  0  0  0  0
   12.5194    8.4456    2.8288 C   0  0  0  0  0
   13.6188    9.1027    3.2220 C   0  0  0  0  0
   13.8620    9.6143    4.6001 C   0  0  0  0  0
   14.8778   10.2812    4.8017 O   0  0  0  0  0
   12.9124    9.2782    5.7332 C   0  0  0  0  0
   13.2383    7.9082    6.3178 C   0  0  0  0  0
   12.2900    7.5412    7.4509 C   0  0  0  0  0
   12.6472    6.1957    8.0138 C   0  0  0  0  0
   12.2690    5.1160    7.5910 O   0  0  0  0  0
   13.5050    6.2753    9.0471 O   0  0  0  0  0
    3.6247    6.9762    7.0024 H   0  0  0  0  0
    4.7187    5.6344    7.3792 H   0  0  0  0  0
    3.1065    5.3063    6.7134 H   0  0  0  0  0
    5.3576    6.7845    5.2510 H   0  0  0  0  0
    3.7558    6.4561    4.5872 H   0  0  0  0  0
    4.1782    3.9900    4.7883 H   0  0  0  0  0
    5.7778    4.3209    5.4574 H   0  0  0  0  0
    6.3967    5.5314    3.3414 H   0  0  0  0  0
    4.8089    5.1572    2.6708 H   0  0  0  0  0
    5.2971    2.7027    2.8623 H   0  0  0  0  0
    6.8599    3.0632    3.5860 H   0  0  0  0  0
    5.9878    3.6717    0.6795 H   0  0  0  0  0
    8.7119    3.4167    2.0764 H   0  0  0  0  0
    7.8940    3.4706   -0.9017 H   0  0  0  0  0
    9.4205    2.9256   -0.2269 H   0  0  0  0  0
    8.4136    5.8380   -0.4568 H   0  0  0  0  0
   11.2054    4.6399    0.0034 H   0  0  0  0  0
   10.2088    7.4516   -0.7964 H   0  0  0  0  0
   11.8560    6.8425   -0.9042 H   0  0  0  0  0
   10.3572    7.3013    1.7733 H   0  0  0  0  0
   13.1738    8.0425    0.7870 H   0  0  0  0  0
   11.7043    8.2482    3.5193 H   0  0  0  0  0
   14.4305    9.3124    2.5311 H   0  0  0  0  0
   11.8739    9.3431    5.3947 H   0  0  0  0  0
   13.0233   10.0542    6.5009 H   0  0  0  0  0
   14.2741    7.9009    6.6815 H   0  0  0  0  0
   13.1914    7.1399    5.5359 H   0  0  0  0  0
   11.2528    7.4965    7.0999 H   0  0  0  0  0
   12.3177    8.2872    8.2533 H   0  0  0  0  0
   13.6787    5.3421    9.2914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  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  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  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 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
5-Oxo-ETE

>  <PubChem CID>
5283159

>  <Formula>
C20H30O3

>  <Molecular Weight>
318.457000

>  <IUPAC Name>
(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+

>  <InChI Key>
MEASLHGILYBXFO-XTDASVJISA-N

