NP-MRD: Showing NP-Card for Capsianoside E (NP0045487)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:20:48 UTC

Updated at

2022-03-17 19:20:48 UTC

NP-MRD ID

NP0045487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsianoside E

Description

Capsianoside E belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Capsianoside E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Capsianoside E is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers, red bell peppers, and pepper (c. Annuum) and in a lower concentration in orange bell peppers and green bell peppers. Capsianoside E has also been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and italian sweet red peppers. Capsianoside E is found in Capsicum annuum L. . This could make capsianoside e a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304542D          

119125  0  0  0  0            999 V2000
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9874   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    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
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   11.0487    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0499   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -4.3164    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
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3374   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1124   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0499   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 39  3  1  0  0  0  0
 39 21  2  0  0  0  0
 39 25  1  0  0  0  0
 40  4  1  0  0  0  0
 40 22  2  0  0  0  0
 40 26  1  0  0  0  0
 41  5  1  0  0  0  0
 41 23  1  0  0  0  0
 41 28  2  0  0  0  0
 42  6  1  0  0  0  0
 42 24  1  0  0  0  0
 42 29  2  0  0  0  0
 43  7  1  0  0  0  0
 43 27  2  0  0  0  0
 43 37  1  0  0  0  0
 44  8  1  0  0  0  0
 44 30  2  0  0  0  0
 45  9  1  0  0  0  0
 46 10  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 38  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55 48  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 58 51  1  0  0  0  0
 59 54  1  0  0  0  0
 60 55  1  0  0  0  0
 61 58  1  0  0  0  0
 62 52  1  0  0  0  0
 63 56  1  0  0  0  0
 64 57  1  0  0  0  0
 65 59  1  0  0  0  0
 66 60  1  0  0  0  0
 67 61  1  0  0  0  0
 69 53  1  0  0  0  0
 69 68  1  0  0  0  0
 70 62  1  0  0  0  0
 71 63  1  0  0  0  0
 72 64  1  0  0  0  0
 73 44  1  0  0  0  0
 74 68  1  0  0  0  0
 75 65  1  0  0  0  0
 76 66  1  0  0  0  0
 77 67  1  0  0  0  0
 78 70  1  0  0  0  0
 79 71  1  0  0  0  0
 80 72  1  0  0  0  0
 81 11  1  0  0  0  0
 81 13  1  0  0  0  0
 81 31  1  0  0  0  0
 82 12  1  0  0  0  0
 82 14  1  0  0  0  0
 82 32  1  0  0  0  0
 83 33  1  0  0  0  0
 84 34  1  0  0  0  0
 85 35  1  0  0  0  0
 86 36  1  0  0  0  0
 87 52  1  0  0  0  0
 88 53  1  0  0  0  0
 89 54  1  0  0  0  0
 90 55  1  0  0  0  0
 91 56  1  0  0  0  0
 92 57  1  0  0  0  0
 93 58  1  0  0  0  0
 94 59  1  0  0  0  0
 95 60  1  0  0  0  0
 96 61  1  0  0  0  0
 97 62  1  0  0  0  0
 98 63  1  0  0  0  0
 99 64  1  0  0  0  0
100 65  1  0  0  0  0
101 66  1  0  0  0  0
102 67  1  0  0  0  0
103 68  1  0  0  0  0
104 73  2  0  0  0  0
105 37  1  0  0  0  0
105 74  1  0  0  0  0
106 38  1  0  0  0  0
106 78  1  0  0  0  0
107 46  1  0  0  0  0
107 74  1  0  0  0  0
108 45  1  0  0  0  0
108 78  1  0  0  0  0
109 47  1  0  0  0  0
109 75  1  0  0  0  0
110 48  1  0  0  0  0
110 76  1  0  0  0  0
111 49  1  0  0  0  0
111 79  1  0  0  0  0
112 50  1  0  0  0  0
112 80  1  0  0  0  0
113 51  1  0  0  0  0
113 77  1  0  0  0  0
114 70  1  0  0  0  0
114 73  1  0  0  0  0
115 69  1  0  0  0  0
115 77  1  0  0  0  0
116 71  1  0  0  0  0
116 75  1  0  0  0  0
117 72  1  0  0  0  0
117 76  1  0  0  0  0
118 79  1  0  0  0  0
118 81  1  0  0  0  0
119 80  1  0  0  0  0
119 82  1  0  0  0  0
M  END


  Mrv0541 05061304542D          

119125  0  0  0  0            999 V2000
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9874   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    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
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   11.0487    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0499   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -4.3164    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
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8749   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3374   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1124   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2874   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6374   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0499   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 39  3  1  0  0  0  0
 39 21  2  0  0  0  0
 39 25  1  0  0  0  0
 40  4  1  0  0  0  0
 40 22  2  0  0  0  0
 40 26  1  0  0  0  0
 41  5  1  0  0  0  0
 41 23  1  0  0  0  0
 41 28  2  0  0  0  0
 42  6  1  0  0  0  0
 42 24  1  0  0  0  0
 42 29  2  0  0  0  0
 43  7  1  0  0  0  0
 43 27  2  0  0  0  0
 43 37  1  0  0  0  0
 44  8  1  0  0  0  0
 44 30  2  0  0  0  0
 45  9  1  0  0  0  0
 46 10  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 38  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55 48  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 58 51  1  0  0  0  0
 59 54  1  0  0  0  0
 60 55  1  0  0  0  0
 61 58  1  0  0  0  0
 62 52  1  0  0  0  0
 63 56  1  0  0  0  0
 64 57  1  0  0  0  0
 65 59  1  0  0  0  0
 66 60  1  0  0  0  0
 67 61  1  0  0  0  0
 69 53  1  0  0  0  0
 69 68  1  0  0  0  0
 70 62  1  0  0  0  0
 71 63  1  0  0  0  0
 72 64  1  0  0  0  0
 73 44  1  0  0  0  0
 74 68  1  0  0  0  0
 75 65  1  0  0  0  0
 76 66  1  0  0  0  0
 77 67  1  0  0  0  0
 78 70  1  0  0  0  0
 79 71  1  0  0  0  0
 80 72  1  0  0  0  0
 81 11  1  0  0  0  0
 81 13  1  0  0  0  0
 81 31  1  0  0  0  0
 82 12  1  0  0  0  0
 82 14  1  0  0  0  0
 82 32  1  0  0  0  0
 83 33  1  0  0  0  0
 84 34  1  0  0  0  0
 85 35  1  0  0  0  0
 86 36  1  0  0  0  0
 87 52  1  0  0  0  0
 88 53  1  0  0  0  0
 89 54  1  0  0  0  0
 90 55  1  0  0  0  0
 91 56  1  0  0  0  0
 92 57  1  0  0  0  0
 93 58  1  0  0  0  0
 94 59  1  0  0  0  0
 95 60  1  0  0  0  0
 96 61  1  0  0  0  0
 97 62  1  0  0  0  0
 98 63  1  0  0  0  0
 99 64  1  0  0  0  0
100 65  1  0  0  0  0
101 66  1  0  0  0  0
102 67  1  0  0  0  0
103 68  1  0  0  0  0
104 73  2  0  0  0  0
105 37  1  0  0  0  0
105 74  1  0  0  0  0
106 38  1  0  0  0  0
106 78  1  0  0  0  0
107 46  1  0  0  0  0
107 74  1  0  0  0  0
108 45  1  0  0  0  0
108 78  1  0  0  0  0
109 47  1  0  0  0  0
109 75  1  0  0  0  0
110 48  1  0  0  0  0
110 76  1  0  0  0  0
111 49  1  0  0  0  0
111 79  1  0  0  0  0
112 50  1  0  0  0  0
112 80  1  0  0  0  0
113 51  1  0  0  0  0
113 77  1  0  0  0  0
114 70  1  0  0  0  0
114 73  1  0  0  0  0
115 69  1  0  0  0  0
115 77  1  0  0  0  0
116 71  1  0  0  0  0
116 75  1  0  0  0  0
117 72  1  0  0  0  0
117 76  1  0  0  0  0
118 79  1  0  0  0  0
118 81  1  0  0  0  0
119 80  1  0  0  0  0
119 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+

> <INCHI_KEY>
UXMODMFPEVZYRG-JZKHGTLTSA-N

> <FORMULA>
C82H134O37

> <MOLECULAR_WEIGHT>
1711.9192

> <EXACT_MASS>
1710.860395302

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
180.57573477731694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.4405383193333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.06146965277641

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670791392034563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761973063

> <JCHEM_POLAR_SURFACE_AREA>
580.3500000000004

> <JCHEM_REFRACTIVITY>
419.4289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -27.650  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.464   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.110  -4.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.244   4.207   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -32.270  -9.391   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.544   6.875   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.570 -12.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.474   2.874   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -31.500  -8.057   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.314   5.541   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.340 -10.725   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.244   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -32.270  -6.724   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.854   5.541   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.880 -10.725   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.474   0.206   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -31.500  -5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.624   4.207   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -27.650  -9.391   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.934   0.206   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -29.960  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.854   2.874   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -26.880  -8.057   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.164   1.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -29.190  -6.724   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.314   2.874   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -25.340  -8.057   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      26.784   4.207   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -31.500 -10.725   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.004   6.875   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -23.030 -12.058   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      26.784   1.540   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -33.810  -6.724   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      20.624   6.875   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -27.650 -12.058   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      25.244  -1.127   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -32.270  -4.056   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      22.164   4.207   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -29.190  -9.391   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      22.164  -1.127   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -29.190  -4.056   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      22.934   2.874   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -29.960  -8.057   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      17.544   4.207   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -24.570  -9.391   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      20.624   1.540   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -27.650  -6.724   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      17.544   1.540   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -24.570  -6.724   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   81                                                            
CONECT   12   82                                                            
CONECT   13    1   81                                                       
CONECT   14    2   82                                                       
CONECT   15   21   23                                                       
CONECT   16   22   24                                                       
CONECT   17   25   27                                                       
CONECT   18   26   30                                                       
CONECT   19   28   31                                                       
CONECT   20   29   32                                                       
CONECT   21   15   39                                                       
CONECT   22   16   40                                                       
CONECT   23   15   41                                                       
CONECT   24   16   42                                                       
CONECT   25   17   39                                                       
CONECT   26   18   40                                                       
CONECT   27   17   43                                                       
CONECT   28   19   41                                                       
CONECT   29   20   42                                                       
CONECT   30   18   44                                                       
CONECT   31   19   81                                                       
CONECT   32   20   82                                                       
CONECT   33   47   83                                                       
CONECT   34   48   84                                                       
CONECT   35   49   85                                                       
CONECT   36   50   86                                                       
CONECT   37   43  105                                                       
CONECT   38   51  106                                                       
CONECT   39    3   21   25                                                  
CONECT   40    4   22   26                                                  
CONECT   41    5   23   28                                                  
CONECT   42    6   24   29                                                  
CONECT   43    7   27   37                                                  
CONECT   44    8   30   73                                                  
CONECT   45    9   52  108                                                  
CONECT   46   10   53  107                                                  
CONECT   47   33   54  109                                                  
CONECT   48   34   55  110                                                  
CONECT   49   35   56  111                                                  
CONECT   50   36   57  112                                                  
CONECT   51   38   58  113                                                  
CONECT   52   45   62   87                                                  
CONECT   53   46   69   88                                                  
CONECT   54   47   59   89                                                  
CONECT   55   48   60   90                                                  
CONECT   56   49   63   91                                                  
CONECT   57   50   64   92                                                  
CONECT   58   51   61   93                                                  
CONECT   59   54   65   94                                                  
CONECT   60   55   66   95                                                  
CONECT   61   58   67   96                                                  
CONECT   62   52   70   97                                                  
CONECT   63   56   71   98                                                  
CONECT   64   57   72   99                                                  
CONECT   65   59   75  100                                                  
CONECT   66   60   76  101                                                  
CONECT   67   61   77  102                                                  
CONECT   68   69   74  103                                                  
CONECT   69   53   68  115                                                  
CONECT   70   62   78  114                                                  
CONECT   71   63   79  116                                                  
CONECT   72   64   80  117                                                  
CONECT   73   44  104  114                                                  
CONECT   74   68  105  107                                                  
CONECT   75   65  109  116                                                  
CONECT   76   66  110  117                                                  
CONECT   77   67  113  115                                                  
CONECT   78   70  106  108                                                  
CONECT   79   71  111  118                                                  
CONECT   80   72  112  119                                                  
CONECT   81   11   13   31  118                                             
CONECT   82   12   14   32  119                                             
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   52                                                            
CONECT   88   53                                                            
CONECT   89   54                                                            
CONECT   90   55                                                            
CONECT   91   56                                                            
CONECT   92   57                                                            
CONECT   93   58                                                            
CONECT   94   59                                                            
CONECT   95   60                                                            
CONECT   96   61                                                            
CONECT   97   62                                                            
CONECT   98   63                                                            
CONECT   99   64                                                            
CONECT  100   65                                                            
CONECT  101   66                                                            
CONECT  102   67                                                            
CONECT  103   68                                                            
CONECT  104   73                                                            
CONECT  105   37   74                                                       
CONECT  106   38   78                                                       
CONECT  107   46   74                                                       
CONECT  108   45   78                                                       
CONECT  109   47   75                                                       
CONECT  110   48   76                                                       
CONECT  111   49   79                                                       
CONECT  112   50   80                                                       
CONECT  113   51   77                                                       
CONECT  114   70   73                                                       
CONECT  115   69   77                                                       
CONECT  116   71   75                                                       
CONECT  117   72   76                                                       
CONECT  118   79   81                                                       
CONECT  119   80   82                                                       
MASTER        0    0    0    0    0    0    0    0  119    0  250    0
END

View in JSmol

Synonyms

Value

Source

Capsianside e

HMDB

2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

Generator

Chemical Formula

C₈₂H₁₃₄O₃₇

Average Mass

1711.9192 Da

Monoisotopic Mass

1710.86040 Da

IUPAC Name

Traditional Name

CAS Registry Number

121924-09-2

SMILES

CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O

InChI Identifier

InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+

InChI Key

UXMODMFPEVZYRG-JZKHGTLTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum annuum L.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Sophorolipids

Alternative Parents

Substituents

Sophorolipid
Diterpene glycoside
Oligosaccharide
Diterpenoid
Terpene glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	0.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	580.35 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	419.43 m³·mol⁻¹	ChemAxon
Polarizability	180.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0029907

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001157

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118550821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Capsianoside E (NP0045487)

MOL for NP0045487 (Capsianoside E)

3D MOL for NP0045487 (Capsianoside E)

3D SDF for NP0045487 (Capsianoside E)

3D-SDF for NP0045487 (Capsianoside E)

PDB for NP0045487 (Capsianoside E)

3D PDB for NP0045487 (Capsianoside E)

SMILES for NP0045487 (Capsianoside E)

INCHI for NP0045487 (Capsianoside E)

Structure for NP0045487 (Capsianoside E)

3D Structure for NP0045487 (Capsianoside E)