
 5S-HpETE

 56 55  0  0  0  0  0  0  0  0999 V2000
   15.4855    0.5643    5.5211 C   0  0  0  0  0
   14.2560    1.3375    5.0717 C   0  0  0  0  0
   13.6246    0.7125    3.8280 C   0  0  0  0  0
   12.3937    1.4995    3.3747 C   0  0  0  0  0
   11.7962    0.9097    2.0959 C   0  0  0  0  0
   10.6054    1.7024    1.6370 C   0  0  0  0  0
   10.6441    2.5578    0.6027 C   0  0  0  0  0
    9.4818    3.3762    0.1227 C   0  0  0  0  0
    9.6327    4.8097    0.5397 C   0  0  0  0  0
   10.1202    5.7816   -0.2495 C   0  0  0  0  0
   10.3083    7.2043    0.1909 C   0  0  0  0  0
   11.7149    7.4343    0.6590 C   0  0  0  0  0
   12.6111    8.2127    0.0336 C   0  0  0  0  0
   13.9575    8.3837    0.5293 C   0  0  0  0  0
   14.8911    9.1014   -0.1156 C   0  0  0  0  0
   16.3221    9.3337    0.3048 C   0  0  0  0  0
   16.7317    8.7187    1.6533 C   0  0  0  0  0
   18.1809    9.0435    2.0308 C   0  0  0  0  0
   18.5320    8.4808    3.4033 C   0  0  0  0  0
   19.9628    8.7788    3.7407 C   0  0  0  0  0
   20.9321    8.1098    3.4245 O   0  0  0  0  0
   20.1108    9.9333    4.4146 O   0  0  0  0  0
   17.1400    8.7629   -0.7296 O   0  0  0  0  0
   18.0105    9.8273   -1.2150 O   0  0  0  0  0
   15.9239    1.0317    6.4085 H   0  0  0  0  0
   16.2474    0.5474    4.7352 H   0  0  0  0  0
   15.2283   -0.4695    5.7732 H   0  0  0  0  0
   14.5424    2.3749    4.8622 H   0  0  0  0  0
   13.5261    1.3612    5.8891 H   0  0  0  0  0
   13.3395   -0.3251    4.0398 H   0  0  0  0  0
   14.3633    0.6859    3.0176 H   0  0  0  0  0
   12.6747    2.5463    3.2008 H   0  0  0  0  0
   11.6415    1.4987    4.1737 H   0  0  0  0  0
   11.4825   -0.1269    2.2681 H   0  0  0  0  0
   12.5613    0.8787    1.3103 H   0  0  0  0  0
    9.6815    1.5664    2.1949 H   0  0  0  0  0
   11.5777    2.7008    0.0609 H   0  0  0  0  0
    8.5346    2.9902    0.5176 H   0  0  0  0  0
    9.4163    3.2902   -0.9686 H   0  0  0  0  0
    9.3488    5.0405    1.5645 H   0  0  0  0  0
   10.4358    5.5460   -1.2638 H   0  0  0  0  0
    9.6210    7.4505    1.0095 H   0  0  0  0  0
   10.0479    7.8704   -0.6400 H   0  0  0  0  0
   11.9937    6.9105    1.5717 H   0  0  0  0  0
   12.3375    8.7278   -0.8846 H   0  0  0  0  0
   14.1970    7.8817    1.4634 H   0  0  0  0  0
   14.6320    9.5810   -1.0586 H   0  0  0  0  0
   16.4730   10.4205    0.3528 H   0  0  0  0  0
   16.6274    7.6267    1.6112 H   0  0  0  0  0
   16.0668    9.0880    2.4442 H   0  0  0  0  0
   18.3306   10.1301    2.0283 H   0  0  0  0  0
   18.8671    8.6295    1.2825 H   0  0  0  0  0
   18.3967    7.3939    3.4333 H   0  0  0  0  0
   17.8845    8.8981    4.1828 H   0  0  0  0  0
   21.0792   10.0120    4.5462 H   0  0  0  0  0
   18.8453    9.3346   -1.1153 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 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 24 56  1  0  0  0
M  END

>  <Chemical Name>
5S-HpETE

>  <PubChem CID>
5280778

>  <Formula>
C20H32O4

>  <Molecular Weight>
336.472000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1

>  <InChI Key>
JNUUNUQHXIOFDA-JGKLHWIESA-N

