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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-05 01:09:43 UTC

Update Date

2022-03-07 03:03:51 UTC

HMDB ID

HMDB0060527

Secondary Accession Numbers

HMDB60527

Metabolite Identification

Common Name

Kukoamine D

Description

Kukoamine D is an alkaloid from the root bark of Lycium chinense (Chinese boxthorn). UK scientists at the Institute for Food Research have identified blood pressure-lowering compounds called kukoamines in potatoes. Previously only found in Lycium chinense, an exotic herbal plant whose bark is used to make an infusion in Chinese herbal medicine. (http://www.whfoods.com/genpage.php?tname=foodspice&dbid=48)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 06041318092D          

 38 39  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
M  END

HMDB0060527
     RDKit          3D
Kukoamine D
 80 81  0  0  0  0  0  0  0  0999 V2000
   -5.1095   -4.8560    4.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6896    3.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -3.2265    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -2.5416    3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -3.1617    2.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -3.0539    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -1.7604   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -1.1138   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7427    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.1335    0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.9448    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.6488   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -2.3810   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -1.6004   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.7928   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.0223    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.8826   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.0655   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005   -0.0647   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    0.9711   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.0296   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837    0.0266   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    0.1236   -5.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -1.0013   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -1.9849   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   -1.0397   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    1.2435    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6488    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.2575    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    3.6004    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    4.6932   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    5.5052    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    6.5372    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    6.7801   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    7.8037   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    5.9681   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    6.2402   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    4.9504   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -5.2852    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -5.4730    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.1698    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -5.1816    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -2.7356    4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -3.0994    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -1.4932    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -2.4724    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -4.0172    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -3.7972    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -3.4515    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.8798   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.0545    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.7514   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.1230   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.0430    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.6077    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -1.6811    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2022    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -0.8950   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.4551   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.1226    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -3.1104   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.1521    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.3939   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -1.9226   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    0.9594   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -0.4852    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.7497   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.8119   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -0.5433   -5.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341   -2.7517   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -1.8477   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0865   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.4336    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    3.8537    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.5012   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    5.3632    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    7.1574    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    8.4164    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    5.7100   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    4.3539   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 19  1  0
 38 31  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END

  Mrv0541 06041318092D          

 38 39  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060527

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCNCCCCN(CCCNC(=O)CCC1=CC(O)=C(O)C=C1)C(=O)CCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)

> <INCHI_KEY>
VZOUDULKCUBJHR-UHFFFAOYSA-N

> <FORMULA>
C28H42N4O6

> <MOLECULAR_WEIGHT>
530.6563

> <EXACT_MASS>
530.310435096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.66296632994878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(N-{4-[(3-aminopropyl)amino]butyl}-3-(3,4-dihydroxyphenyl)propanamido)propyl]-3-(3,4-dihydroxyphenyl)propanamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.05371744354071028

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.624560548458927

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.26052580268747

> <JCHEM_PKA_STRONGEST_BASIC>
9.582419314675095

> <JCHEM_POLAR_SURFACE_AREA>
168.38

> <JCHEM_REFRACTIVITY>
148.1373

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(N-{4-[(3-aminopropyl)amino]butyl}-3-(3,4-dihydroxyphenyl)propanamido)propyl]-3-(3,4-dihydroxyphenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060527
     RDKit          3D
Kukoamine D
 80 81  0  0  0  0  0  0  0  0999 V2000
   -5.1095   -4.8560    4.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6896    3.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -3.2265    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -2.5416    3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -3.1617    2.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -3.0539    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -1.7604   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -1.1138   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7427    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.1335    0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.9448    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.6488   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -2.3810   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -1.6004   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.7928   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.0223    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.8826   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.0655   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005   -0.0647   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    0.9711   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.0296   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837    0.0266   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    0.1236   -5.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -1.0013   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -1.9849   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   -1.0397   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    1.2435    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6488    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.2575    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    3.6004    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    4.6932   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    5.5052    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    6.5372    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    6.7801   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    7.8037   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    5.9681   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    6.2402   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    4.9504   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -5.2852    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -5.4730    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.1698    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -5.1816    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -2.7356    4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -3.0994    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -1.4932    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -2.4724    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -4.0172    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -3.7972    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -3.4515    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.8798   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.0545    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.7514   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.1230   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.0430    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.6077    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -1.6811    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2022    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -0.8950   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.4551   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.1226    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -3.1104   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.1521    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.3939   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -1.9226   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    0.9594   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -0.4852    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.7497   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.8119   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -0.5433   -5.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341   -2.7517   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -1.8477   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0865   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.4336    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    3.8537    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.5012   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    5.3632    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    7.1574    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    8.4164    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    5.7100   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    4.3539   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 19  1  0
 38 31  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END

HEADER    PROTEIN                                 04-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-13         0                                  
HETATM    1  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.003   0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      17.338   0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37    4                                                            
CONECT   38    3                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0060527
HETATM    1  N1  UNL     1      -5.109  -4.856   4.775  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.789  -4.690   3.498  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.947  -3.227   3.148  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.594  -2.542   3.012  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.788  -3.162   2.004  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.241  -3.054   0.681  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.236  -1.760  -0.028  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.904  -1.114  -0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.224  -0.743   1.027  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.938  -0.134   0.830  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.257  -0.945   0.867  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.608  -1.649  -0.368  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.956  -2.381  -0.236  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.047  -1.600  -0.125  1.00  0.00           N  
HETATM   15  C11 UNL     1       4.174  -0.793  -0.010  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.388   0.022   0.926  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.245  -0.883  -1.101  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.423  -0.065  -0.695  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.401  -0.065  -1.827  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.292   0.971  -2.737  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.126   1.030  -3.834  1.00  0.00           C  
HETATM   22  C17 UNL     1       9.084   0.027  -4.008  1.00  0.00           C  
HETATM   23  O2  UNL     1       9.901   0.124  -5.120  1.00  0.00           O  
HETATM   24  C18 UNL     1       9.197  -1.001  -3.110  1.00  0.00           C  
HETATM   25  O3  UNL     1      10.153  -1.985  -3.296  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.331  -1.040  -1.997  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.820   1.244   0.589  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.410   1.649   0.455  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.873   2.258   0.464  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.203   3.600   0.124  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.177   4.693  -0.040  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.549   5.505   1.011  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.470   6.537   0.847  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.039   6.780  -0.373  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.957   7.804  -0.555  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.673   5.968  -1.448  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.264   6.240  -2.659  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.756   4.950  -1.262  1.00  0.00           C  
HETATM   39  H1  UNL     1      -5.765  -5.285   5.483  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.270  -5.473   4.663  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.149  -5.170   2.719  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.762  -5.182   3.558  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.459  -2.736   4.035  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.582  -3.099   2.285  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.779  -1.493   2.690  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.099  -2.472   3.995  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.292  -4.017   2.255  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.650  -3.797   0.054  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.318  -3.451   0.674  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.764  -1.880  -1.042  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.946  -1.054   0.493  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.275  -1.751  -0.904  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.108  -0.123  -0.787  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.844   0.043   1.567  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.169  -1.608   1.723  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.191  -1.681   1.715  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.072  -0.202   1.117  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.742  -0.895  -1.181  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.096  -2.455  -0.678  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.850  -3.123   0.633  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.002  -3.110  -1.124  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.600  -1.152   1.096  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.748  -0.394  -1.987  1.00  0.00           H  
HETATM   64  H26 UNL     1       5.498  -1.923  -1.322  1.00  0.00           H  
HETATM   65  H27 UNL     1       6.120   0.959  -0.440  1.00  0.00           H  
HETATM   66  H28 UNL     1       6.950  -0.485   0.195  1.00  0.00           H  
HETATM   67  H29 UNL     1       6.536   1.750  -2.589  1.00  0.00           H  
HETATM   68  H30 UNL     1       8.056   1.812  -4.548  1.00  0.00           H  
HETATM   69  H31 UNL     1      10.622  -0.543  -5.337  1.00  0.00           H  
HETATM   70  H32 UNL     1      10.234  -2.752  -2.646  1.00  0.00           H  
HETATM   71  H33 UNL     1       8.448  -1.848  -1.319  1.00  0.00           H  
HETATM   72  H34 UNL     1      -2.579   2.086  -0.366  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.434   2.434   1.401  1.00  0.00           H  
HETATM   74  H36 UNL     1      -0.454   3.854   0.918  1.00  0.00           H  
HETATM   75  H37 UNL     1      -0.615   3.501  -0.816  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.137   5.363   1.978  1.00  0.00           H  
HETATM   77  H39 UNL     1      -3.739   7.157   1.712  1.00  0.00           H  
HETATM   78  H40 UNL     1      -5.254   8.416   0.182  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.064   5.710  -3.510  1.00  0.00           H  
HETATM   80  H42 UNL     1      -2.508   4.354  -2.139  1.00  0.00           H  
CONECT    1    2   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   27
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62
CONECT   15   16   16   17
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   20   26
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   71
CONECT   27   28   28   29
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   38
CONECT   32   33   76
CONECT   33   34   34   77
CONECT   34   35   36
CONECT   35   78
CONECT   36   37   38   38
CONECT   37   79
CONECT   38   80
END

HMDB0060527
     RDKit          3D
Kukoamine D
 80 81  0  0  0  0  0  0  0  0999 V2000
   -5.1095   -4.8560    4.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6896    3.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -3.2265    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -2.5416    3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -3.1617    2.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -3.0539    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -1.7604   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -1.1138   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7427    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.1335    0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.9448    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.6488   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -2.3810   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -1.6004   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.7928   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.0223    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.8826   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.0655   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005   -0.0647   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    0.9711   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.0296   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837    0.0266   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    0.1236   -5.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -1.0013   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -1.9849   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   -1.0397   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    1.2435    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6488    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.2575    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    3.6004    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    4.6932   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    5.5052    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    6.5372    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    6.7801   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    7.8037   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    5.9681   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    6.2402   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    4.9504   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -5.2852    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -5.4730    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.1698    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -5.1816    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -2.7356    4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -3.0994    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -1.4932    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -2.4724    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -4.0172    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -3.7972    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -3.4515    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.8798   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.0545    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.7514   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.1230   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.0430    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.6077    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -1.6811    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2022    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -0.8950   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.4551   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.1226    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -3.1104   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.1521    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.3939   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -1.9226   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    0.9594   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -0.4852    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.7497   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.8119   -4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -0.5433   -5.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341   -2.7517   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -1.8477   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0865   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.4336    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    3.8537    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.5012   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    5.3632    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    7.1574    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    8.4164    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    5.7100   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    4.3539   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 19  1  0
 38 31  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂N₄O₆

Average Molecular Weight

530.6563

Monoisotopic Molecular Weight

530.310435096

IUPAC Name

N-[3-(N-{4-[(3-aminopropyl)amino]butyl}-3-(3,4-dihydroxyphenyl)propanamido)propyl]-3-(3,4-dihydroxyphenyl)propanamide

Traditional Name

N-[3-(N-{4-[(3-aminopropyl)amino]butyl}-3-(3,4-dihydroxyphenyl)propanamido)propyl]-3-(3,4-dihydroxyphenyl)propanamide

CAS Registry Number

Not Available

SMILES

NCCCNCCCCN(CCCNC(=O)CCC1=CC(O)=C(O)C=C1)C(=O)CCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)

InChI Key

VZOUDULKCUBJHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Amine
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amine (CHEBI:81223 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060527)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	1.3	ALOGPS
logP	-0.054	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.38 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.53	31661259
DarkChem	[M-H]-	220.219	31661259
DeepCCS	[M+H]+	224.369	30932474
DeepCCS	[M-H]-	221.974	30932474
DeepCCS	[M-2H]-	254.856	30932474
DeepCCS	[M+Na]+	230.991	30932474
AllCCS	[M+H]+	223.8	32859911
AllCCS	[M+H-H2O]+	222.5	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine D	NCCCNCCCCN(CCCNC(=O)CCC1=CC(O)=C(O)C=C1)C(=O)CCC1=CC(O)=C(O)C=C1	5541.2	Standard polar	33892256
Kukoamine D	NCCCNCCCCN(CCCNC(=O)CCC1=CC(O)=C(O)C=C1)C(=O)CCC1=CC(O)=C(O)C=C1	4544.4	Standard non polar	33892256
Kukoamine D	NCCCNCCCCN(CCCNC(=O)CCC1=CC(O)=C(O)C=C1)C(=O)CCC1=CC(O)=C(O)C=C1	5149.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine D,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4983.1	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4988.0	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4983.0	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4987.5	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #5	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5214.7	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #6	C[Si](C)(C)N(CCCN)CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5080.7	Semi standard non polar	33892256
Kukoamine D,1TMS,isomer #7	C[Si](C)(C)N(CCCN(CCCCNCCCN)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5011.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4979.1	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4876.6	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4920.7	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4928.1	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #13	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5078.9	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4928.0	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4884.5	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #16	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5086.2	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4922.9	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4876.6	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #19	C[Si](C)(C)N(CCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5279.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4963.5	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #20	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5188.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #21	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5084.2	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #22	C[Si](C)(C)N(CCCN)CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4906.0	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4927.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #4	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5078.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4883.7	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4925.5	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4995.5	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4977.8	Semi standard non polar	33892256
Kukoamine D,2TMS,isomer #9	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5085.0	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4962.6	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #10	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5022.8	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4832.8	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4856.1	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #13	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5146.0	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5042.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #15	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4965.4	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #16	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4789.3	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4962.3	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #18	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5053.0	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4872.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4950.7	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4882.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #21	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5037.4	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4855.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4876.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5148.4	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #25	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5040.6	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #26	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4970.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4787.5	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #28	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5023.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4858.6	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5038.8	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4832.8	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #31	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5146.4	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5043.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #33	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4966.4	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #34	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4789.6	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5148.3	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #36	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	5041.3	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #37	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4969.2	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4787.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #39	C[Si](C)(C)N(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN([Si](C)(C)C)[Si](C)(C)C	5265.1	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4874.6	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #40	C[Si](C)(C)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5129.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #41	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5023.7	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4854.1	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4950.7	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #7	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5023.9	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4845.3	Semi standard non polar	33892256
Kukoamine D,3TMS,isomer #9	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4874.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4953.2	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #10	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4913.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4774.1	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #12	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5012.2	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4847.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4833.1	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	5117.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4961.0	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4909.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4764.6	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5112.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #2	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5025.4	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #20	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4997.9	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #21	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4935.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4780.4	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #23	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5070.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #24	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5150.0	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #25	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4939.0	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #26	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5025.1	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4852.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4852.1	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5132.2	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4851.8	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #30	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4978.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #31	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4934.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4787.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5120.8	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #34	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4964.9	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #35	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4916.6	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4774.8	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5072.2	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5152.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4941.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4850.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5112.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #41	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4997.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #42	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4937.1	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4780.6	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #44	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5150.0	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #45	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5070.3	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #46	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4939.0	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5151.8	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5072.2	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #49	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4941.8	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #5	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5012.5	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #50	C[Si](C)(C)N(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN([Si](C)(C)C)[Si](C)(C)C	5167.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4834.4	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #7	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4847.4	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5121.7	Semi standard non polar	33892256
Kukoamine D,4TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4966.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #1	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5022.2	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #1	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4454.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #1	C[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5053.7	Standard polar	33892256
Kukoamine D,5TMS,isomer #10	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4923.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #10	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4525.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #10	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5284.0	Standard polar	33892256
Kukoamine D,5TMS,isomer #11	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4787.8	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #11	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4331.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #11	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5864.2	Standard polar	33892256
Kukoamine D,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5117.4	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4566.4	Standard non polar	33892256
Kukoamine D,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5544.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5084.2	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4614.0	Standard non polar	33892256
Kukoamine D,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5482.2	Standard polar	33892256
Kukoamine D,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4889.3	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4515.6	Standard non polar	33892256
Kukoamine D,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	5517.0	Standard polar	33892256
Kukoamine D,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5112.8	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4562.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5310.7	Standard polar	33892256
Kukoamine D,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4940.4	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4444.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5351.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4924.3	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4525.6	Standard non polar	33892256
Kukoamine D,5TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5283.5	Standard polar	33892256
Kukoamine D,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4786.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4331.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5863.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #19	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5073.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #19	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4621.5	Standard non polar	33892256
Kukoamine D,5TMS,isomer #19	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5552.5	Standard polar	33892256
Kukoamine D,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4872.5	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4275.9	Standard non polar	33892256
Kukoamine D,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5617.6	Standard polar	33892256
Kukoamine D,5TMS,isomer #20	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	5114.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #20	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4572.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #20	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	5612.4	Standard polar	33892256
Kukoamine D,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4876.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4523.3	Standard non polar	33892256
Kukoamine D,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5581.5	Standard polar	33892256
Kukoamine D,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5079.7	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4579.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5349.5	Standard polar	33892256
Kukoamine D,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5148.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4529.5	Standard non polar	33892256
Kukoamine D,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5411.9	Standard polar	33892256
Kukoamine D,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4927.3	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4480.4	Standard non polar	33892256
Kukoamine D,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5386.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #25	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5097.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #25	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4617.2	Standard non polar	33892256
Kukoamine D,5TMS,isomer #25	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5645.0	Standard polar	33892256
Kukoamine D,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5125.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4553.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5235.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4949.6	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4430.1	Standard non polar	33892256
Kukoamine D,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5275.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #28	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4945.5	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #28	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4517.7	Standard non polar	33892256
Kukoamine D,5TMS,isomer #28	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5208.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4804.7	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4324.4	Standard non polar	33892256
Kukoamine D,5TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5801.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4862.1	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4227.2	Standard non polar	33892256
Kukoamine D,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	5655.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	5102.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4607.3	Standard non polar	33892256
Kukoamine D,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	5409.6	Standard polar	33892256
Kukoamine D,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5127.3	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4560.0	Standard non polar	33892256
Kukoamine D,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5471.4	Standard polar	33892256
Kukoamine D,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4913.4	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4508.7	Standard non polar	33892256
Kukoamine D,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	5446.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5086.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4614.9	Standard non polar	33892256
Kukoamine D,5TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5482.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5114.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4566.5	Standard non polar	33892256
Kukoamine D,5TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5544.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4889.5	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4516.6	Standard non polar	33892256
Kukoamine D,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5516.9	Standard polar	33892256
Kukoamine D,5TMS,isomer #36	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5105.3	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #36	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4616.7	Standard non polar	33892256
Kukoamine D,5TMS,isomer #36	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5583.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5148.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4529.5	Standard non polar	33892256
Kukoamine D,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5412.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5079.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4581.6	Standard non polar	33892256
Kukoamine D,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5350.0	Standard polar	33892256
Kukoamine D,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4927.1	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4481.7	Standard non polar	33892256
Kukoamine D,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5386.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5127.0	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4552.9	Standard non polar	33892256
Kukoamine D,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5234.8	Standard polar	33892256
Kukoamine D,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5097.6	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4618.3	Standard non polar	33892256
Kukoamine D,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5645.0	Standard polar	33892256
Kukoamine D,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5105.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4617.0	Standard non polar	33892256
Kukoamine D,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5583.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4951.1	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4430.2	Standard non polar	33892256
Kukoamine D,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	5275.6	Standard polar	33892256
Kukoamine D,5TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4942.5	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4515.6	Standard non polar	33892256
Kukoamine D,5TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5207.7	Standard polar	33892256
Kukoamine D,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4803.6	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4323.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5801.3	Standard polar	33892256
Kukoamine D,5TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5112.9	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4561.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5311.1	Standard polar	33892256
Kukoamine D,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4940.4	Semi standard non polar	33892256
Kukoamine D,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4443.8	Standard non polar	33892256
Kukoamine D,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	5352.1	Standard polar	33892256
Kukoamine D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5280.1	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5285.3	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5280.6	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5285.2	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5461.1	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5317.9	Semi standard non polar	33892256
Kukoamine D,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCN(CCCCNCCCN)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5276.6	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5580.0	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5420.5	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5438.8	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5481.9	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5622.8	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5432.5	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5409.1	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5640.7	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5439.1	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5418.9	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(CCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5717.9	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5558.1	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5663.4	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5592.0	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5388.5	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5481.4	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5621.8	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5408.1	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5430.4	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5603.1	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5578.9	Semi standard non polar	33892256
Kukoamine D,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5641.2	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5766.6	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5775.7	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5583.6	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5592.0	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5845.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5755.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5702.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5537.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5766.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5862.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5669.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5740.7	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5647.8	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5830.6	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCNCCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5646.7	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5634.0	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5860.6	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5770.8	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5722.9	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5543.8	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	5776.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5591.3	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5832.2	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5583.0	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5846.2	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5755.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5702.5	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5537.7	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5860.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	5769.9	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5722.8	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5543.2	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5904.8	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5634.2	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)N(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5804.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5735.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5643.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5739.4	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5798.7	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN)CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5622.3	Semi standard non polar	33892256
Kukoamine D,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5621.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-5914100000-30e7d1a6e0fdff432280	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (2 TMS) - 70eV, Positive	splash10-0a59-9661228000-891984051c357995cf1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine D GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 10V, Positive-QTOF	splash10-02u0-1527190000-5da242b636ad0555687e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 20V, Positive-QTOF	splash10-0uxu-7897130000-3336e26b2b0f9cb6538c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 40V, Positive-QTOF	splash10-0a4r-7950000000-226af79607e818e40e2f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 10V, Negative-QTOF	splash10-004i-0102190000-966171b576765d9dbd5a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 20V, Negative-QTOF	splash10-0ge9-1519340000-56fd2e4be394d698d7cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 40V, Negative-QTOF	splash10-056c-4942000000-2fbec696d1511cfe5f74	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 10V, Positive-QTOF	splash10-001i-0000190000-c76cd694e4b30b32f9ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 20V, Positive-QTOF	splash10-06sr-0405970000-218d6da39c5ea5a26616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 40V, Positive-QTOF	splash10-0kfx-1659000000-e160da7a826c5980d3b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 10V, Negative-QTOF	splash10-004i-0000090000-231ab71351cad8780128	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 20V, Negative-QTOF	splash10-004i-0326490000-b5745fa72e93cae5aae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine D 40V, Negative-QTOF	splash10-0a4l-5409600000-a821b64f5b91eb4b4af0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17618

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10075692

PDB ID

Not Available

ChEBI ID

81223

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kukoamine D (HMDB0060527)

MOL for HMDB0060527 (Kukoamine D)

3D MOL for HMDB0060527 (Kukoamine D)

3D SDF for HMDB0060527 (Kukoamine D)

3D-SDF for HMDB0060527 (Kukoamine D)

PDB for HMDB0060527 (Kukoamine D)

3D PDB for HMDB0060527 (Kukoamine D)

SMILES for HMDB0060527 (Kukoamine D)

INCHI for HMDB0060527 (Kukoamine D)

Structure for HMDB0060527 (Kukoamine D)

3D Structure for HMDB0060527 (Kukoamine D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra