
 12(S)-HETE

 55 54  0  0  0  0  0  0  0  0999 V2000
   16.8810    5.7838    3.8089 C   0  0  0  0  0
   15.6955    5.2994    2.9900 C   0  0  0  0  0
   15.2139    6.3712    2.0126 C   0  0  0  0  0
   14.0140    5.8809    1.2007 C   0  0  0  0  0
   13.5046    6.9649    0.2500 C   0  0  0  0  0
   12.3053    6.4866   -0.5180 C   0  0  0  0  0
   11.0556    6.9089   -0.2728 C   0  0  0  0  0
    9.8401    6.4444   -1.0270 C   0  0  0  0  0
    8.9808    5.3952   -0.2895 C   0  0  0  0  0
    8.5280    5.8331    1.0816 C   0  0  0  0  0
    7.2713    6.0816    1.4828 C   0  0  0  0  0
    6.9560    6.4985    2.8295 C   0  0  0  0  0
    5.7283    6.8959    3.1962 C   0  0  0  0  0
    5.3731    7.3620    4.5776 C   0  0  0  0  0
    5.3568    8.8609    4.6406 C   0  0  0  0  0
    4.2454    9.6139    4.6516 C   0  0  0  0  0
    4.2688   11.1151    4.6760 C   0  0  0  0  0
    3.9580   11.6879    3.2938 C   0  0  0  0  0
    4.0137   13.2097    3.2998 C   0  0  0  0  0
    3.7797   13.7469    1.9185 C   0  0  0  0  0
    4.6302   13.9506    1.0688 O   0  0  0  0  0
    2.4768   13.9625    1.6571 O   0  0  0  0  0
    7.8567    5.0677   -1.1068 O   0  0  0  0  0
   17.2079    5.0018    4.5013 H   0  0  0  0  0
   16.6163    6.6687    4.3965 H   0  0  0  0  0
   17.7260    6.0404    3.1621 H   0  0  0  0  0
   14.8806    5.0215    3.6687 H   0  0  0  0  0
   15.9822    4.3955    2.4401 H   0  0  0  0  0
   16.0300    6.6459    1.3334 H   0  0  0  0  0
   14.9372    7.2756    2.5683 H   0  0  0  0  0
   13.2092    5.5828    1.8850 H   0  0  0  0  0
   14.2963    4.9871    0.6301 H   0  0  0  0  0
   14.2901    7.2430   -0.4626 H   0  0  0  0  0
   13.2606    7.8711    0.8182 H   0  0  0  0  0
   12.4886    5.7554   -1.3030 H   0  0  0  0  0
   10.8809    7.6394    0.5155 H   0  0  0  0  0
   10.1310    6.0326   -2.0027 H   0  0  0  0  0
    9.2271    7.3234   -1.2677 H   0  0  0  0  0
    9.5612    4.4724   -0.1727 H   0  0  0  0  0
    9.3364    5.9358    1.8042 H   0  0  0  0  0
    6.4412    5.9761    0.7888 H   0  0  0  0  0
    7.7638    6.5058    3.5586 H   0  0  0  0  0
    4.9198    6.9148    2.4684 H   0  0  0  0  0
    6.0888    6.9844    5.3178 H   0  0  0  0  0
    4.3982    6.9425    4.8533 H   0  0  0  0  0
    6.3322    9.3442    4.6521 H   0  0  0  0  0
    3.2674    9.1383    4.6196 H   0  0  0  0  0
    5.2467   11.4775    5.0167 H   0  0  0  0  0
    3.5317   11.4669    5.4075 H   0  0  0  0  0
    2.9661   11.3546    2.9618 H   0  0  0  0  0
    4.6756   11.2992    2.5589 H   0  0  0  0  0
    4.9921   13.5694    3.6384 H   0  0  0  0  0
    3.2699   13.6336    3.9842 H   0  0  0  0  0
    2.4704   14.2835    0.7311 H   0  0  0  0  0
    7.3961    5.8998   -1.3062 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 23  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
M  END

>  <Chemical Name>
12(S)-HETE

>  <PubChem CID>
5283155

>  <Formula>
C20H32O3

>  <Molecular Weight>
320.473000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

>  <InChI Key>
ZNHVWPKMFKADKW-LQWMCKPYSA-N

