
 LTD4

 74 73  0  0  0  0  0  0  0  0999 V2000
    5.8133    2.0502    5.8500 C   0  0  0  0  0
    6.7131    2.7857    4.8691 C   0  0  0  0  0
    6.6204    2.1876    3.4656 C   0  0  0  0  0
    7.5111    2.9426    2.4747 C   0  0  0  0  0
    7.4420    2.3121    1.0838 C   0  0  0  0  0
    8.2733    3.0544    0.0743 C   0  0  0  0  0
    9.5425    2.7254   -0.2167 C   0  0  0  0  0
   10.3783    3.3434   -1.3005 C   0  0  0  0  0
   10.7996    4.7584   -1.0217 C   0  0  0  0  0
   10.9508    5.6675   -1.9985 C   0  0  0  0  0
   11.4096    7.0286   -1.8303 C   0  0  0  0  0
   12.4196    7.4059   -1.0311 C   0  0  0  0  0
   12.9134    8.7643   -0.9783 C   0  0  0  0  0
   13.9458    9.1376   -0.2035 C   0  0  0  0  0
   14.5016   10.5407   -0.1481 C   0  0  0  0  0
   14.7638   11.0865    1.2867 C   0  0  0  0  0
   13.5168   11.1555    2.1833 C   0  0  0  0  0
   12.4136   12.0783    1.6719 C   0  0  0  0  0
   11.2632   12.1476    2.6797 C   0  0  0  0  0
   10.1216   13.0413    2.2724 C   0  0  0  0  0
    9.1218   13.2439    2.9413 O   0  0  0  0  0
   10.2635   13.6370    1.0778 O   0  0  0  0  0
   15.7056   10.2676    1.9899 O   0  0  0  0  0
   15.9714   10.6558   -1.2755 S   0  0  0  0  0
   17.1448    9.4771   -0.4934 C   0  0  0  0  0
   18.4606    9.3823   -1.2856 C   0  0  0  0  0
   19.4438    8.4284   -0.5699 C   0  0  0  0  0
   19.2638    7.9814    0.5587 O   0  0  0  0  0
   20.5753    8.1646   -1.3088 N   0  0  0  0  0
   21.7073    7.4333   -0.7707 C   0  0  0  0  0
   22.8015    8.3122   -0.1759 C   0  0  0  0  0
   23.8653    7.9071    0.2713 O   0  0  0  0  0
   22.5294    9.6322   -0.1653 O   0  0  0  0  0
   18.2798    8.9447   -2.6964 N   0  0  0  0  0
    5.8957    2.4952    6.8466 H   0  0  0  0  0
    6.0935    0.9947    5.9252 H   0  0  0  0  0
    4.7653    2.1063    5.5389 H   0  0  0  0  0
    7.7484    2.7373    5.2261 H   0  0  0  0  0
    6.4273    3.8436    4.8431 H   0  0  0  0  0
    5.5799    2.2194    3.1201 H   0  0  0  0  0
    6.9169    1.1319    3.4982 H   0  0  0  0  0
    8.5480    2.9289    2.8337 H   0  0  0  0  0
    7.2006    3.9934    2.4264 H   0  0  0  0  0
    6.4040    2.2931    0.7295 H   0  0  0  0  0
    7.7648    1.2643    1.1372 H   0  0  0  0  0
    7.7865    3.8654   -0.4640 H   0  0  0  0  0
   10.0112    1.9058    0.3261 H   0  0  0  0  0
    9.8417    3.2687   -2.2545 H   0  0  0  0  0
   11.2856    2.7357   -1.4070 H   0  0  0  0  0
   11.0306    5.0158    0.0090 H   0  0  0  0  0
   10.7128    5.3943   -3.0260 H   0  0  0  0  0
   10.9301    7.7553   -2.4842 H   0  0  0  0  0
   12.9271    6.6689   -0.4121 H   0  0  0  0  0
   12.4364    9.4948   -1.6299 H   0  0  0  0  0
   14.4253    8.4096    0.4488 H   0  0  0  0  0
   13.7798   11.2183   -0.6196 H   0  0  0  0  0
   15.1999   12.0908    1.2065 H   0  0  0  0  0
   13.8318   11.4962    3.1795 H   0  0  0  0  0
   13.1192   10.1451    2.3435 H   0  0  0  0  0
   12.0280   11.7140    0.7123 H   0  0  0  0  0
   12.8201   13.0802    1.5005 H   0  0  0  0  0
   11.6415   12.5207    3.6385 H   0  0  0  0  0
   10.8521   11.1429    2.8321 H   0  0  0  0  0
    9.4418   14.1633    0.9811 H   0  0  0  0  0
   16.0020   10.7627    2.7736 H   0  0  0  0  0
   16.6789    8.4891   -0.4209 H   0  0  0  0  0
   17.3897    9.8279    0.5095 H   0  0  0  0  0
   18.9443   10.3675   -1.2993 H   0  0  0  0  0
   20.6564    8.6468   -2.1985 H   0  0  0  0  0
   22.1384    6.8653   -1.5997 H   0  0  0  0  0
   21.3630    6.7509    0.0122 H   0  0  0  0  0
   23.3044   10.0269    0.2863 H   0  0  0  0  0
   17.5643    9.5570   -3.1010 H   0  0  0  0  0
   17.8400    8.0219   -2.6840 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 72  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
M  END

>  <Chemical Name>
LTD4

>  <PubChem CID>
6435286

>  <Formula>
C25H40N2O6S

>  <Molecular Weight>
496.663000

>  <IUPAC Name>
(5S,6R,7E,9E,11Z,14Z)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1

>  <InChI Key>
YEESKJGWJFYOOK-LDDGIIIKSA-N

