
 leukotriene E4

 67 66  0  0  0  0  0  0  0  0999 V2000
    3.4103    4.3154   -5.4125 C   0  0  0  0  0
    4.9155    4.2786   -5.2053 C   0  0  0  0  0
    5.3298    3.1302   -4.2846 C   0  0  0  0  0
    6.8435    3.1177   -4.0714 C   0  0  0  0  0
    7.2753    1.9948   -3.1247 C   0  0  0  0  0
    8.7604    2.0449   -2.9071 C   0  0  0  0  0
    9.3330    2.4694   -1.7689 C   0  0  0  0  0
   10.8147    2.6383   -1.5906 C   0  0  0  0  0
   11.1806    4.0859   -1.7365 C   0  0  0  0  0
   11.8621    4.8104   -0.8361 C   0  0  0  0  0
   12.1337    6.2124   -1.0536 C   0  0  0  0  0
   12.9410    6.9527   -0.2799 C   0  0  0  0  0
   13.1812    8.3484   -0.5681 C   0  0  0  0  0
   14.1558    9.0731    0.0056 C   0  0  0  0  0
   14.5176   10.5102   -0.3081 C   0  0  0  0  0
   15.4343   10.6458   -1.5606 C   0  0  0  0  0
   14.7819   10.2801   -2.9072 C   0  0  0  0  0
   15.7759   10.3253   -4.0732 C   0  0  0  0  0
   15.0992    9.9176   -5.3782 C   0  0  0  0  0
   16.0806    9.9279   -6.5123 C   0  0  0  0  0
   16.3551   10.8813   -7.2206 O   0  0  0  0  0
   16.6970    8.7433   -6.6792 O   0  0  0  0  0
   15.9527   11.9806   -1.6384 O   0  0  0  0  0
   13.0065   11.5660   -0.4027 S   0  0  0  0  0
   13.5497   12.9744    0.6317 C   0  0  0  0  0
   12.5081   14.1012    0.6710 C   0  0  0  0  0
   11.2997   13.6936    1.5206 C   0  0  0  0  0
   10.2330   13.2578    1.1192 O   0  0  0  0  0
   11.5028   13.8706    2.8481 O   0  0  0  0  0
   13.1234   15.3341    1.2405 N   0  0  0  0  0
    3.1397    5.1429   -6.0757 H   0  0  0  0  0
    2.8873    4.4579   -4.4613 H   0  0  0  0  0
    3.0536    3.3853   -5.8659 H   0  0  0  0  0
    5.2417    5.2344   -4.7786 H   0  0  0  0  0
    5.4105    4.1730   -6.1780 H   0  0  0  0  0
    5.0105    2.1748   -4.7177 H   0  0  0  0  0
    4.8229    3.2342   -3.3175 H   0  0  0  0  0
    7.1589    4.0861   -3.6615 H   0  0  0  0  0
    7.3487    3.0025   -5.0391 H   0  0  0  0  0
    7.0107    1.0187   -3.5473 H   0  0  0  0  0
    6.7411    2.0853   -2.1712 H   0  0  0  0  0
    9.3841    1.7663   -3.7545 H   0  0  0  0  0
    8.7099    2.7762   -0.9310 H   0  0  0  0  0
   11.3638    2.0592   -2.3426 H   0  0  0  0  0
   11.1063    2.2443   -0.6104 H   0  0  0  0  0
   10.8488    4.5552   -2.6622 H   0  0  0  0  0
   12.2194    4.3536    0.0834 H   0  0  0  0  0
   11.6494    6.6712   -1.9149 H   0  0  0  0  0
   13.4558    6.5088    0.5684 H   0  0  0  0  0
   12.5437    8.8045   -1.3244 H   0  0  0  0  0
   14.8024    8.5954    0.7403 H   0  0  0  0  0
   15.0826   10.8805    0.5564 H   0  0  0  0  0
   16.3050    9.9947   -1.4111 H   0  0  0  0  0
   13.9655   10.9757   -3.1333 H   0  0  0  0  0
   14.3572    9.2731   -2.8610 H   0  0  0  0  0
   16.6180    9.6529   -3.8676 H   0  0  0  0  0
   16.1954   11.3332   -4.1778 H   0  0  0  0  0
   14.2822   10.6036   -5.6298 H   0  0  0  0  0
   14.6542    8.9189   -5.3013 H   0  0  0  0  0
   17.3108    8.8986   -7.4274 H   0  0  0  0  0
   15.2055   12.5607   -1.8737 H   0  0  0  0  0
   14.4859   13.3555    0.2109 H   0  0  0  0  0
   13.7546   12.6019    1.6417 H   0  0  0  0  0
   12.1562   14.3546   -0.3358 H   0  0  0  0  0
   10.6606   13.5654    3.2488 H   0  0  0  0  0
   13.2553   15.1701    2.2436 H   0  0  0  0  0
   12.4333   16.0857    1.1939 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
leukotriene E4

>  <PubChem CID>
5280879

>  <Formula>
C23H37NO5S

>  <Molecular Weight>
439.611000

>  <IUPAC Name>
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

>  <InChI Key>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

