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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:10 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034938

Secondary Accession Numbers

HMDB34938

Metabolite Identification

Common Name

Cappariloside B

Description

Cappariloside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Cappariloside B has been detected, but not quantified in, capers (Capparis spinosa) and herbs and spices. This could make cappariloside b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cappariloside B.

Structure

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

  Mrv0541 05061308082D          

 35 38  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -1.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  3  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  8  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 21  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
M  END

HMDB0034938
     RDKit          3D
Cappariloside B
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6291   -0.9669   -2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.1437   -2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.8960   -3.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.3468   -2.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.1808   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.5658   -2.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.2822   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.4800   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.1117    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.4550    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6680   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.2140   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.6772    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.8803    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.3074    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2599    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.0197    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.9456    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.3771    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -2.2880    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -1.6028   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -0.6630    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -3.4321    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -4.6130    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -3.4295    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.4530    2.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.1111    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -2.1242   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    2.6567   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    2.6018   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.6235    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    3.9651    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.1554    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.7905    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.2863   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    1.0105   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7980   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.2567   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.0030   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   -0.9232   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.2603    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.7219    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    1.4698    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.5894   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.6811    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8688    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.4573    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -2.7095    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.0550   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -2.3584   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -0.7566    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -3.3146   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -4.9694   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -4.2634    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -3.4661    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.9651    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -3.0307   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.9499   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.5127   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    4.5848   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    4.6554    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.5444   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4087    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11 35  2  0
 35  4  1  0
 35  7  1  0
 33 13  1  0
 27 18  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

  Mrv0541 05061308082D          

 35 38  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -1.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  3  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  8  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 21  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034938

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2

> <INCHI_KEY>
YWQNATCXFBWYHU-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O11

> <MOLECULAR_WEIGHT>
496.4645

> <EXACT_MASS>
496.169309748

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99426297801376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.5747640956666658

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.419640765734183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.901574206089986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
218.10999999999996

> <JCHEM_REFRACTIVITY>
113.96999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034938
     RDKit          3D
Cappariloside B
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6291   -0.9669   -2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.1437   -2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.8960   -3.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.3468   -2.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.1808   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.5658   -2.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.2822   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.4800   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.1117    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.4550    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6680   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.2140   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.6772    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.8803    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.3074    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2599    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.0197    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.9456    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.3771    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -2.2880    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -1.6028   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -0.6630    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -3.4321    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -4.6130    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -3.4295    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.4530    2.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.1111    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -2.1242   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    2.6567   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    2.6018   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.6235    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    3.9651    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.1554    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.7905    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.2863   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    1.0105   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7980   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.2567   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.0030   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   -0.9232   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.2603    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.7219    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    1.4698    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.5894   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.6811    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8688    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.4573    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -2.7095    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.0550   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -2.3584   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -0.7566    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -3.3146   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -4.9694   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -4.2634    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -3.4661    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.9651    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -3.0307   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.9499   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.5127   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    4.5848   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    4.6554    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.5444   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4087    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11 35  2  0
 35  4  1  0
 35  7  1  0
 33 13  1  0
 27 18  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.788 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.788 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.454  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.166  -2.581   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       4.787 -13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.454 -13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.122 -12.320   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.122  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.454  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.121 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   11                                                       
CONECT    4    5    9                                                       
CONECT    5    4   23                                                       
CONECT    6    9   24                                                       
CONECT    7   12   25                                                       
CONECT    8   13   32                                                       
CONECT    9    4    6   14                                                  
CONECT   10    2   14   24                                                  
CONECT   11    3   14   33                                                  
CONECT   12    7   15   34                                                  
CONECT   13    8   16   35                                                  
CONECT   14    9   10   11                                                  
CONECT   15   12   17   26                                                  
CONECT   16   13   18   27                                                  
CONECT   17   15   19   28                                                  
CONECT   18   16   20   29                                                  
CONECT   19   17   21   30                                                  
CONECT   20   18   22   31                                                  
CONECT   21   19   32   34                                                  
CONECT   22   20   33   35                                                  
CONECT   23    5                                                            
CONECT   24    6   10                                                       
CONECT   25    7                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    8   21                                                       
CONECT   33   11   22                                                       
CONECT   34   12   21                                                       
CONECT   35   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0034938
HETATM    1  N1  UNL     1       0.629  -0.967  -2.714  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.401  -0.144  -2.966  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.406   0.896  -3.298  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.717   0.347  -2.871  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.730  -0.181  -3.644  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.753  -0.566  -2.854  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.386  -0.282  -1.594  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.074  -0.480  -0.401  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.502  -0.112   0.793  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.236   0.455   0.778  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.522   0.668  -0.377  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.293   1.214  -0.432  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.449   1.677   0.586  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.366   0.880   0.636  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.872   1.307   0.359  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.780   1.260   1.559  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.899  -0.020   2.044  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.493  -0.946   1.216  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.687  -1.377   1.825  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.384  -2.288   1.071  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.121  -1.603  -0.072  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.031  -0.663   0.421  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.563  -3.432   0.576  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.258  -4.613   0.708  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.249  -3.429   1.334  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.499  -3.453   2.704  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.545  -2.111   1.028  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.168  -2.124  -0.321  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.016   2.657  -0.298  1.00  0.00           C  
HETATM   30  O9  UNL     1      -0.708   2.602  -1.655  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.139   3.623   0.414  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.755   3.965   1.627  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.253   3.155   0.571  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.825   3.791   1.670  1.00  0.00           O  
HETATM   35  C22 UNL     1       4.127   0.286  -1.560  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.350   1.011  -4.399  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.103   1.798  -2.745  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.674  -0.257  -4.712  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.657  -1.003  -3.179  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.052  -0.923  -0.444  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.031  -0.260   1.749  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.842   0.722   1.742  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.006   1.470   1.555  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.304   0.589  -0.404  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.793   1.681   1.271  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.364   1.869   2.394  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.786  -0.457   0.277  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.204  -2.710   1.721  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.442  -1.055  -0.750  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.677  -2.358  -0.665  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.155  -0.757   1.403  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.334  -3.315  -0.519  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.610  -4.969  -0.144  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.607  -4.263   1.005  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.474  -3.466   2.863  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.680  -1.965   1.692  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.090  -3.031  -0.685  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.084   2.950  -0.220  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.513   2.513  -2.197  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.184   4.585  -0.190  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.264   4.655   2.123  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.834   3.544  -0.319  1.00  0.00           H  
HETATM   63  H28 UNL     1       1.512   3.409   2.531  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   36   37
CONECT    4    5    5   35
CONECT    5    6   38
CONECT    6    7   39
CONECT    7    8    8   35
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   35   35
CONECT   12   13
CONECT   13   14   33   43
CONECT   14   15
CONECT   15   16   29   44
CONECT   16   17   45   46
CONECT   17   18
CONECT   18   19   27   47
CONECT   19   20
CONECT   20   21   23   48
CONECT   21   22   49   50
CONECT   22   51
CONECT   23   24   25   52
CONECT   24   53
CONECT   25   26   27   54
CONECT   26   55
CONECT   27   28   56
CONECT   28   57
CONECT   29   30   31   58
CONECT   30   59
CONECT   31   32   33   60
CONECT   32   61
CONECT   33   34   62
CONECT   34   63
END

HMDB0034938
     RDKit          3D
Cappariloside B
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6291   -0.9669   -2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.1437   -2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.8960   -3.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.3468   -2.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.1808   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.5658   -2.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.2822   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.4800   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.1117    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.4550    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6680   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.2140   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.6772    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.8803    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.3074    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2599    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.0197    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.9456    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.3771    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -2.2880    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -1.6028   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -0.6630    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -3.4321    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -4.6130    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -3.4295    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.4530    2.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.1111    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -2.1242   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    2.6567   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    2.6018   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.6235    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    3.9651    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.1554    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.7905    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.2863   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    1.0105   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7980   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.2567   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.0030   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   -0.9232   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.2603    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.7219    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    1.4698    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.5894   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.6811    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8688    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.4573    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -2.7095    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.0550   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -2.3584   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -0.7566    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -3.3146   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -4.9694   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -4.2634    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -3.4661    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.9651    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -3.0307   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.9499   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.5127   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    4.5848   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    4.6554    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.5444   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4087    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11 35  2  0
 35  4  1  0
 35  7  1  0
 33 13  1  0
 27 18  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈N₂O₁₁

Average Molecular Weight

496.4645

Monoisotopic Molecular Weight

496.169309748

IUPAC Name

2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile

Traditional Name

2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile

CAS Registry Number

229483-42-5

SMILES

OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2

InChI Key

YWQNATCXFBWYHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Oxane
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary alcohol
Acetal
Carbonitrile
Nitrile
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034938)
Cytoplasm (HMDB: HMDB0034938)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034938)

Source

Exogenous

Exogenous (HMDB: HMDB0034938)

Food

Food (HMDB: HMDB0034938)

Herb and spice

Spice

Capers (FooDB: FOOD00039)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034938)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034938)

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	302700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-2.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	218.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.97 m³·mol⁻¹	ChemAxon
Polarizability	47.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.145	31661259
DarkChem	[M-H]-	201.659	31661259
DeepCCS	[M+H]+	205.686	30932474
DeepCCS	[M-H]-	203.328	30932474
DeepCCS	[M-2H]-	236.544	30932474
DeepCCS	[M+Na]+	211.884	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	205.8	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cappariloside B	OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O	4151.9	Standard polar	33892256
Cappariloside B	OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O	4268.1	Standard non polar	33892256
Cappariloside B	OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O	4754.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cappariloside B,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O)C1O	4495.3	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	4508.9	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4489.5	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4504.3	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)OC(CO)C(O)C1O	4485.2	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C1O	4459.6	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C1O	4495.7	Semi standard non polar	33892256
Cappariloside B,1TMS,isomer #8	C[Si](C)(C)N1C=C(CC#N)C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=CC=C21	4522.3	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4409.9	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #10	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O	4391.0	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #11	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4403.6	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #12	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4396.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #13	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	4438.5	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O[Si](C)(C)C	4379.3	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4374.3	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C1O	4330.1	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #17	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4357.5	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C1O	4406.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4402.1	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4380.2	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #20	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4358.7	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #21	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4384.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #22	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4426.1	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4363.5	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #24	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	4365.2	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #25	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)OC(CO)C(O)C1O	4390.3	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4356.6	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C1O	4369.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C1O	4414.9	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4402.2	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4389.6	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4366.3	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4403.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4405.8	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4408.0	Semi standard non polar	33892256
Cappariloside B,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4363.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4302.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4268.6	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4327.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4311.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4258.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4318.5	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4357.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4276.4	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4284.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4343.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4269.6	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4309.6	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4321.1	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4356.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #22	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4312.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4319.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	4304.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4290.4	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4386.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4301.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #28	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4255.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #29	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4251.1	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4325.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #30	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4331.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #31	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4301.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #32	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4309.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #33	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O	4367.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #34	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4338.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #35	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4367.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #36	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4361.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4286.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #38	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4232.1	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #39	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4274.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4268.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #40	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4336.0	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4237.5	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #42	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4237.0	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4337.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #44	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4241.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #45	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1O	4282.6	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #46	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4317.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #47	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4293.4	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #48	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4282.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #49	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4376.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4332.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #50	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4292.8	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #51	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4318.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #52	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4354.4	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #53	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4298.6	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #54	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4327.9	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #55	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	4329.2	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4322.3	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4367.7	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4280.5	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4257.4	Semi standard non polar	33892256
Cappariloside B,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4212.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4264.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4230.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4241.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4294.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4223.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4241.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4308.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4207.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4160.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4214.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4249.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4232.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4165.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4164.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4226.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4157.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4172.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4232.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4205.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4216.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4273.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4197.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4179.5	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4218.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4285.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4237.5	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4251.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4262.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4241.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4278.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4222.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #38	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4217.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #39	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4285.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4239.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4224.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #41	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4220.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #42	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4290.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #43	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4252.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #44	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	4269.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #45	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4258.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #46	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4223.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #47	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C	4222.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #48	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4267.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #49	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4216.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4278.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #50	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4228.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #51	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4226.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #52	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4266.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #53	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4271.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #54	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4274.5	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #55	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4317.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4198.7	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #57	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4196.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #58	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4257.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #59	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O[Si](C)(C)C	4200.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4236.5	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #60	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4200.2	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #61	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4242.9	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #62	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4196.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #63	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4206.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #64	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C1O	4199.3	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #65	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C1O	4204.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #66	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4236.0	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #67	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4247.8	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #68	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4237.4	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #69	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4246.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4176.6	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #70	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4264.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4246.1	Semi standard non polar	33892256
Cappariloside B,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4282.1	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4191.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4215.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4149.1	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4149.4	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4214.8	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4142.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4157.9	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4224.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4194.4	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4205.9	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4221.4	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4152.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4188.0	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4130.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #22	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4125.1	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #23	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4172.4	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #24	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4123.0	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #25	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4130.0	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #26	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4184.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #27	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4133.9	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #28	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4141.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #29	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4147.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4200.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #30	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4128.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #31	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4170.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #32	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4177.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #33	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4191.0	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #34	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4163.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #35	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4229.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4186.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4181.7	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #38	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4252.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #39	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4178.7	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4246.7	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4182.0	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4178.7	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #42	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O	4172.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4182.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #44	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4180.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #45	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4217.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #46	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4186.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #47	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4182.1	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #48	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C	4182.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #49	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4186.2	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4154.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #50	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4234.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #51	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O[Si](C)(C)C	4148.1	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #52	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4153.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #53	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4150.8	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #54	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4154.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #55	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C1O	4156.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #56	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C)C(O)C1O	4192.6	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4151.7	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4206.3	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4142.5	Semi standard non polar	33892256
Cappariloside B,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4155.2	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O)C1O	4707.6	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	4738.1	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4725.5	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4731.2	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)OC(CO)C(O)C1O	4716.3	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C1O	4707.4	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C1O	4727.7	Semi standard non polar	33892256
Cappariloside B,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C=C(CC#N)C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=CC=C21	4778.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4810.4	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O	4789.6	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C(C)(C)C)C1O	4819.0	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4828.6	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	4876.9	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O[Si](C)(C)C(C)(C)C	4818.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4808.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4780.5	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	4773.7	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C1O	4854.2	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4812.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4797.4	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4781.6	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4782.2	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C(O)C1O	4865.0	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4781.9	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4794.2	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC(CO)C(O)C1O	4825.2	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4782.7	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1O	4811.6	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C1O	4854.8	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4804.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4787.5	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4787.5	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4806.6	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4826.5	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4816.3	Semi standard non polar	33892256
Cappariloside B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4779.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4910.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4883.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4914.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4877.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4872.9	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4898.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4922.3	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4885.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4883.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4908.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4879.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4906.5	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4904.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4928.8	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4921.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4907.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4874.7	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4877.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4953.3	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=C[NH]3)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4888.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C(C)(C)C)C1O	4879.8	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4894.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4887.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4906.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	4892.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C(C)(C)C)C1O	4878.8	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O	4922.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4940.5	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4953.3	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4966.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4905.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4883.7	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4876.5	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4874.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4944.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4872.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4883.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4936.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C1O	4888.7	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4898.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	4901.8	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4869.9	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4877.5	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4945.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4908.3	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=C[NH]3)C(O)C1O	4886.3	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C(O)C1O	4901.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC3=C2C(CC#N)=CN3[Si](C)(C)C(C)(C)C)C(O)C1O	4910.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4888.1	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4906.5	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4921.4	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4910.0	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4936.2	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4889.6	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4861.8	Semi standard non polar	33892256
Cappariloside B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=C[NH]4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4868.1	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 - Cappariloside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3752900000-bc16baded44364064e44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cappariloside B GC-MS (2 TMS) - 70eV, Positive	splash10-0100-3542219000-05e9840c13680ec5264d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cappariloside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cappariloside B 10V, Positive-QTOF	splash10-05i0-0901600000-a9215f402b0b0ea7017a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 20V, Positive-QTOF	splash10-0ab9-0901000000-80b0d91ab79f9e3deaea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 40V, Positive-QTOF	splash10-0ab9-0900000000-e577dd74b531d3e9ffb6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 10V, Negative-QTOF	splash10-0092-1912600000-8d6a1a119c8d83cc8d2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 20V, Negative-QTOF	splash10-00di-1900100000-6a251b4011f5fb32c892	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 40V, Negative-QTOF	splash10-00di-2900000000-95d29caa6592f715abbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 10V, Positive-QTOF	splash10-006t-0901500000-1adf98833594b0d4c62b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 20V, Positive-QTOF	splash10-0002-0913400000-7f027b55c8491092899c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 40V, Positive-QTOF	splash10-007k-1910000000-be2d5506577ecc96738c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 10V, Negative-QTOF	splash10-0002-0201900000-f80f7d028c60a52d62c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 20V, Negative-QTOF	splash10-0a7i-4928800000-ccdb6ca6594ee2d9064b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cappariloside B 40V, Negative-QTOF	splash10-0006-2900000000-9781f64bc155fb840e8e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013530

KNApSAcK ID

C00026884

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

73157716

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cappariloside B (HMDB0034938)

MOL for HMDB0034938 (Cappariloside B)

3D MOL for HMDB0034938 (Cappariloside B)

3D SDF for HMDB0034938 (Cappariloside B)

3D-SDF for HMDB0034938 (Cappariloside B)

PDB for HMDB0034938 (Cappariloside B)

3D PDB for HMDB0034938 (Cappariloside B)

SMILES for HMDB0034938 (Cappariloside B)

INCHI for HMDB0034938 (Cappariloside B)

Structure for HMDB0034938 (Cappariloside B)

3D Structure for HMDB0034938 (Cappariloside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra