
 5-oxo-ETrE

 55 54  0  0  0  0  0  0  0  0999 V2000
    5.3608   -1.5812    5.7627 C   0  0  0  0  0
    5.8695   -1.2782    4.3624 C   0  0  0  0  0
    6.2688    0.1898    4.2174 C   0  0  0  0  0
    6.7803    0.4912    2.8075 C   0  0  0  0  0
    7.1875    1.9583    2.6685 C   0  0  0  0  0
    7.7191    2.2628    1.2664 C   0  0  0  0  0
    8.1354    3.7291    1.1463 C   0  0  0  0  0
    8.7294    4.0408   -0.2291 C   0  0  0  0  0
    9.1428    5.4830   -0.3003 C   0  0  0  0  0
   10.4197    5.8963   -0.2508 C   0  0  0  0  0
   10.8317    7.3399   -0.2160 C   0  0  0  0  0
   11.1813    7.7379    1.1891 C   0  0  0  0  0
   12.3611    8.2478    1.5730 C   0  0  0  0  0
   12.6423    8.5596    2.9571 C   0  0  0  0  0
   13.7840    9.1350    3.3571 C   0  0  0  0  0
   14.1334    9.4419    4.7725 C   0  0  0  0  0
   15.1717   10.0666    4.9922 O   0  0  0  0  0
   13.2634    8.9502    5.9128 C   0  0  0  0  0
   13.6001    7.5043    6.2608 C   0  0  0  0  0
   12.7321    6.9841    7.3982 C   0  0  0  0  0
   13.0994    5.5656    7.7267 C   0  0  0  0  0
   12.6674    4.5657    7.1788 O   0  0  0  0  0
   14.0319    5.4801    8.6926 O   0  0  0  0  0
    5.0823   -2.6365    5.8446 H   0  0  0  0  0
    4.4785   -0.9777    5.9987 H   0  0  0  0  0
    6.1302   -1.3736    6.5132 H   0  0  0  0  0
    5.0881   -1.5254    3.6343 H   0  0  0  0  0
    6.7304   -1.9213    4.1457 H   0  0  0  0  0
    7.0480    0.4320    4.9506 H   0  0  0  0  0
    5.4062    0.8296    4.4401 H   0  0  0  0  0
    5.9997    0.2553    2.0741 H   0  0  0  0  0
    7.6402   -0.1517    2.5838 H   0  0  0  0  0
    7.9588    2.1954    3.4117 H   0  0  0  0  0
    6.3251    2.6014    2.8827 H   0  0  0  0  0
    6.9482    2.0365    0.5201 H   0  0  0  0  0
    8.5790    1.6168    1.0521 H   0  0  0  0  0
    8.8734    3.9612    1.9253 H   0  0  0  0  0
    7.2653    4.3721    1.3312 H   0  0  0  0  0
    7.9917    3.8440   -1.0157 H   0  0  0  0  0
    9.5851    3.3828   -0.4231 H   0  0  0  0  0
    8.3390    6.2152   -0.3476 H   0  0  0  0  0
   11.2219    5.1644   -0.1774 H   0  0  0  0  0
   10.0200    7.9846   -0.5731 H   0  0  0  0  0
   11.6763    7.4867   -0.8991 H   0  0  0  0  0
   10.3945    7.5774    1.9249 H   0  0  0  0  0
   13.1454    8.4191    0.8382 H   0  0  0  0  0
   11.8712    8.2844    3.6711 H   0  0  0  0  0
   14.5536    9.4221    2.6463 H   0  0  0  0  0
   12.2044    9.0772    5.6688 H   0  0  0  0  0
   13.4491    9.6007    6.7766 H   0  0  0  0  0
   14.6601    7.4298    6.5366 H   0  0  0  0  0
   13.4756    6.8617    5.3802 H   0  0  0  0  0
   11.6704    7.0044    7.1272 H   0  0  0  0  0
   12.8384    7.6018    8.2973 H   0  0  0  0  0
   14.2014    4.5189    8.7827 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  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
M  END

>  <Chemical Name>
5-oxo-ETrE

>  <PubChem CID>
56947094

>  <Formula>
C20H32O3

>  <Molecular Weight>
320.473000

>  <IUPAC Name>
(6Z,8Z,11Z)-5-oxoicosa-6,8,11-trienoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14-

>  <InChI Key>
ULMVEQWNDGUUBR-IEQFDQMRSA-N

