
 5-oxo-12-HETE

 54 53  0  0  0  0  0  0  0  0999 V2000
    0.8231    6.7059   -1.1812 C   0  0  0  0  0
    2.3292    6.6990   -1.3876 C   0  0  0  0  0
    2.8928    5.2778   -1.3697 C   0  0  0  0  0
    4.4100    5.2833   -1.5632 C   0  0  0  0  0
    4.9874    3.8666   -1.5263 C   0  0  0  0  0
    6.4832    3.9003   -1.6676 C   0  0  0  0  0
    7.3278    3.6256   -0.6618 C   0  0  0  0  0
    8.8267    3.7146   -0.7676 C   0  0  0  0  0
    9.4082    5.0849   -0.3555 C   0  0  0  0  0
    9.0513    5.5041    1.0498 C   0  0  0  0  0
    9.8794    6.0069    1.9800 C   0  0  0  0  0
    9.4080    6.3962    3.2902 C   0  0  0  0  0
   10.1741    7.0199    4.1973 C   0  0  0  0  0
    9.6680    7.4002    5.4993 C   0  0  0  0  0
   10.3886    8.1055    6.3818 C   0  0  0  0  0
    9.9188    8.5191    7.7338 C   0  0  0  0  0
   10.6810    9.1847    8.4359 O   0  0  0  0  0
    8.5557    8.0978    8.2456 C   0  0  0  0  0
    8.6213    6.7091    8.8705 C   0  0  0  0  0
    7.2567    6.2550    9.3698 C   0  0  0  0  0
    7.3553    4.8883    9.9811 C   0  0  0  0  0
    7.2926    3.8274    9.3810 O   0  0  0  0  0
    7.5821    4.9242   11.3060 O   0  0  0  0  0
   10.8260    5.0471   -0.5150 O   0  0  0  0  0
    0.4431    7.7322   -1.2002 H   0  0  0  0  0
    0.5576    6.2636   -0.2158 H   0  0  0  0  0
    0.3163    6.1410   -1.9699 H   0  0  0  0  0
    2.8016    7.2970   -0.5994 H   0  0  0  0  0
    2.5638    7.1804   -2.3441 H   0  0  0  0  0
    2.4223    4.6838   -2.1625 H   0  0  0  0  0
    2.6457    4.7976   -0.4150 H   0  0  0  0  0
    4.8735    5.8915   -0.7755 H   0  0  0  0  0
    4.6562    5.7597   -2.5207 H   0  0  0  0  0
    4.5686    3.2658   -2.3420 H   0  0  0  0  0
    4.6995    3.3739   -0.5895 H   0  0  0  0  0
    6.8745    4.1931   -2.6402 H   0  0  0  0  0
    6.9301    3.3419    0.3112 H   0  0  0  0  0
    9.1465    3.4903   -1.7941 H   0  0  0  0  0
    9.2710    2.9185   -0.1557 H   0  0  0  0  0
    9.0292    5.8507   -1.0427 H   0  0  0  0  0
    7.9925    5.4249    1.2904 H   0  0  0  0  0
   10.9330    6.1572    1.7541 H   0  0  0  0  0
    8.3691    6.1688    3.5235 H   0  0  0  0  0
   11.2083    7.2663    3.9636 H   0  0  0  0  0
    8.6559    7.0790    5.7286 H   0  0  0  0  0
   11.3989    8.4339    6.1537 H   0  0  0  0  0
    7.8134    8.1515    7.4433 H   0  0  0  0  0
    8.2383    8.8358    8.9929 H   0  0  0  0  0
    9.3397    6.7126    9.7005 H   0  0  0  0  0
    9.0079    5.9827    8.1448 H   0  0  0  0  0
    6.5309    6.2068    8.5499 H   0  0  0  0  0
    6.8484    6.9529   10.1097 H   0  0  0  0  0
    7.6592    3.9824   11.5674 H   0  0  0  0  0
   11.1599    4.3618    0.0886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 24  1  0  0  0
  9 10  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 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
 24 54  1  0  0  0
M  END

>  <Chemical Name>
5-oxo-12-HETE

>  <PubChem CID>
10568747

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
(6E,8Z,10E,12S,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CCCCC/C=C\C[C@@H](/C=C/C=C\C=C\C(=O)CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-/m0/s1

>  <InChI Key>
MLZJFLKEKVDNAZ-XPKTZJOPSA-N

