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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:46:43 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035757

Secondary Accession Numbers

HMDB35757

Metabolite Identification

Common Name

Cascaroside C

Description

Cascaroside C 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. Based on a literature review very few articles have been published on Cascaroside C.

Structure

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


  Mrv0541 05061308422D          

 40 44  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 40 27  1  0  0  0  0
M  END

HMDB0035757
     RDKit          3D
Cascaroside C
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.2269   -4.9507    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -4.0391    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -4.2579    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -3.4481    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -3.7580    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -2.3983    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -2.1598   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.9963    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.0252   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.1641   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.8693   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.0211   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.9525   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    3.3578   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.7771    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.3176   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.9201    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.1427    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.3673    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.6524    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.2634   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.7551   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.5252   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.3106   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3230   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.0400    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6479    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.2831   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.4337   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.4448   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.3450   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.6565    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.8354   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.5584    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    0.6964    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    1.1546    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.2520    1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.4531   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.5445    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.7104    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -4.9026    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -4.6847    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -5.9964    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -5.0754    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -3.3263    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.8334   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.4876   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.7785   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    2.5717   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.5399   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    3.8617   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.8074   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    2.7813    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.8438   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    1.4511    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0298    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    1.1862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.9870    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.9756   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    2.3209   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.9321   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.4556   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.6579   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.6868    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.3202   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.1957   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    1.8146    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    2.8287   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    2.5706    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    1.1967    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.3057    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    2.7182    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  2  0
 38 39  1  0
 39 40  2  0
  8  2  1  0
 19 10  1  0
 38 21  1  0
 39  6  1  0
 36 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
M  END


  Mrv0541 05061308422D          

 40 44  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 40 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035757

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3

> <INCHI_KEY>
GQPFUOPPYJYZHE-UHFFFAOYSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.5352

> <EXACT_MASS>
564.18429111

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.25863720078836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-1.2223072110000008

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.056528279087555

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.991646009365764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6259002805282368

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999993

> <JCHEM_REFRACTIVITY>
134.16279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035757
     RDKit          3D
Cascaroside C
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.2269   -4.9507    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -4.0391    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -4.2579    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -3.4481    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -3.7580    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -2.3983    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -2.1598   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.9963    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.0252   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.1641   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.8693   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.0211   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.9525   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    3.3578   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.7771    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.3176   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.9201    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.1427    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.3673    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.6524    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.2634   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.7551   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.5252   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.3106   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3230   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.0400    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6479    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.2831   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.4337   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.4448   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.3450   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.6565    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.8354   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.5584    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    0.6964    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    1.1546    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.2520    1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.4531   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.5445    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.7104    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -4.9026    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -4.6847    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -5.9964    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -5.0754    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -3.3263    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.8334   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.4876   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.7785   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    2.5717   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.5399   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    3.8617   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.8074   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    2.7813    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.8438   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    1.4511    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0298    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    1.1862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.9870    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.9756   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    2.3209   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.9321   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.4556   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.6579   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.6868    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.3202   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.1957   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    1.8146    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    2.8287   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    2.5706    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    1.1967    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.3057    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    2.7182    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  2  0
 38 39  1  0
 39 40  2  0
  8  2  1  0
 19 10  1  0
 38 21  1  0
 39  6  1  0
 36 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2   10                                                       
CONECT    4    2   13                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7   14   28                                                       
CONECT    8   15   29                                                       
CONECT    9    1    5    6                                                  
CONECT   10    3   16   18                                                  
CONECT   11    5   16   17                                                  
CONECT   12    6   17   30                                                  
CONECT   13    4   18   39                                                  
CONECT   14    7   19   38                                                  
CONECT   15    8   20   40                                                  
CONECT   16   10   11   26                                                  
CONECT   17   11   12   21                                                  
CONECT   18   10   13   21                                                  
CONECT   19   14   22   31                                                  
CONECT   20   15   23   32                                                  
CONECT   21   17   18   33                                                  
CONECT   22   19   24   34                                                  
CONECT   23   20   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   16   24   38                                                  
CONECT   27   25   39   40                                                  
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   12                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   14   26                                                       
CONECT   39   13   27                                                       
CONECT   40   15   27                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0035757
HETATM    1  C1  UNL     1      -4.227  -4.951   1.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.072  -4.039   0.991  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.935  -4.258   1.725  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.796  -3.448   1.592  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.271  -3.758   2.369  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.863  -2.398   0.674  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.991  -2.160  -0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.095  -2.996   0.101  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.132  -1.025  -1.048  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.318  -0.164  -0.633  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.499   0.869  -1.494  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.999   2.021  -0.935  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.611   2.953  -1.954  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.691   3.358  -2.918  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.039   1.777   0.132  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.242   1.318  -0.377  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.480   0.920   1.225  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.348  -0.143   1.460  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.139   0.367   0.772  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.808  -0.652   1.670  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.895  -0.263  -1.237  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.837   0.755  -2.186  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.285   1.525  -2.402  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.411   1.311  -1.674  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.413   0.323  -0.729  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.503   0.040   0.048  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.750   0.648   0.047  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.771  -0.283  -0.237  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.885   0.434  -0.615  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.138  -0.445  -0.514  1.00  0.00           C  
HETATM   31  O9  UNL     1       8.218   0.345  -0.910  1.00  0.00           O  
HETATM   32  C23 UNL     1       6.143   1.657   0.202  1.00  0.00           C  
HETATM   33  O10 UNL     1       5.737   2.835  -0.459  1.00  0.00           O  
HETATM   34  C24 UNL     1       5.507   1.558   1.571  1.00  0.00           C  
HETATM   35  O11 UNL     1       6.256   0.696   2.375  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.069   1.155   1.460  1.00  0.00           C  
HETATM   37  O12 UNL     1       3.277   2.252   1.790  1.00  0.00           O  
HETATM   38  C26 UNL     1       0.264  -0.453  -0.520  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.295  -1.545   0.465  1.00  0.00           C  
HETATM   40  O13 UNL     1       1.344  -1.710   1.111  1.00  0.00           O  
HETATM   41  H1  UNL     1      -4.584  -4.903   2.259  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.079  -4.685   0.556  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.885  -5.996   1.024  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.874  -5.075   2.444  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.130  -3.326   2.422  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.006  -2.833  -0.476  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.407  -1.488  -2.019  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.241  -0.778  -0.621  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.160   2.572  -0.457  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.489   2.540  -2.455  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.936   3.862  -1.399  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.941   3.807  -2.476  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.256   2.781   0.587  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.179   0.844  -1.222  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.358   1.451   2.186  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.246   0.030   1.066  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.407   1.186   0.837  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.615  -0.987   2.136  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.685   0.976  -2.809  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.287   2.321  -3.163  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.300   1.932  -1.855  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.863   1.456  -0.673  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.780   0.658  -1.710  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.279  -0.687   0.561  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.065  -1.320  -1.159  1.00  0.00           H  
HETATM   66  H26 UNL     1       9.041  -0.196  -0.710  1.00  0.00           H  
HETATM   67  H27 UNL     1       7.245   1.815   0.394  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.220   2.829  -1.322  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.608   2.571   2.034  1.00  0.00           H  
HETATM   70  H30 UNL     1       7.090   1.197   2.606  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.858   0.306   2.164  1.00  0.00           H  
HETATM   72  H32 UNL     1       3.062   2.718   0.953  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    8
CONECT    3    4   44
CONECT    4    5    6    6
CONECT    5   45
CONECT    6    7   39
CONECT    7    8    8    9
CONECT    8   46
CONECT    9   10   21   47
CONECT   10   11   19   48
CONECT   11   12
CONECT   12   13   15   49
CONECT   13   14   50   51
CONECT   14   52
CONECT   15   16   17   53
CONECT   16   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57
CONECT   20   58
CONECT   21   22   22   38
CONECT   22   23   59
CONECT   23   24   24   60
CONECT   24   25   61
CONECT   25   26   38   38
CONECT   26   27
CONECT   27   28   36   62
CONECT   28   29
CONECT   29   30   32   63
CONECT   30   31   64   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39
CONECT   39   40   40
END

HMDB0035757
     RDKit          3D
Cascaroside C
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.2269   -4.9507    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -4.0391    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -4.2579    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -3.4481    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -3.7580    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -2.3983    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -2.1598   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.9963    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.0252   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.1641   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.8693   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.0211   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.9525   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    3.3578   -2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.7771    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.3176   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    0.9201    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.1427    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.3673    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.6524    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.2634   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.7551   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.5252   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.3106   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3230   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.0400    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6479    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.2831   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.4337   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.4448   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.3450   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.6565    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.8354   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.5584    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    0.6964    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    1.1546    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.2520    1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.4531   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.5445    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.7104    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -4.9026    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -4.6847    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -5.9964    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -5.0754    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -3.3263    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.8334   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.4876   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.7785   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    2.5717   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    2.5399   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    3.8617   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    3.8074   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    2.7813    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.8438   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    1.4511    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0298    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    1.1862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.9870    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.9756   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    2.3209   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.9321   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.4556   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.6579   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.6868    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.3202   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.1957   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    1.8146    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    2.8287   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    2.5706    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    1.1967    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.3057    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    2.7182    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  2  0
 38 39  1  0
 39 40  2  0
  8  2  1  0
 19 10  1  0
 38 21  1  0
 39  6  1  0
 36 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₃

Average Molecular Weight

564.5352

Monoisotopic Molecular Weight

564.18429111

IUPAC Name

1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-one

Traditional Name

1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10H-anthracen-9-one

CAS Registry Number

53823-09-9

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3

InChI Key

GQPFUOPPYJYZHE-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
Anthracene
C-glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
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

Cytoplasm (HMDB: HMDB35757)
Extracellular (HMDB: HMDB35757)

Source

Exogenous

Food

Food (HMDB: HMDB35757)

Not Available

Nutrient (HMDB: HMDB35757)

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	828.4 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	5.45 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	226.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.16 m³·mol⁻¹	ChemAxon
Polarizability	55.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.615	31661259
DarkChem	[M-H]-	216.438	31661259
DeepCCS	[M+H]+	222.818	30932474
DeepCCS	[M-H]-	220.423	30932474
DeepCCS	[M-2H]-	253.307	30932474
DeepCCS	[M+Na]+	228.731	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	225.9	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	225.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cascaroside C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2C1OC(CO)C(O)C(O)C1O	4576.7	Standard polar	33892256
Cascaroside C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2C1OC(CO)C(O)C(O)C1O	4615.1	Standard non polar	33892256
Cascaroside C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2C1OC(CO)C(O)C(O)C1O	5101.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cascaroside C,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4915.1	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4870.3	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4877.6	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4847.7	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4871.8	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4857.4	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4854.5	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4834.5	Semi standard non polar	33892256
Cascaroside C,1TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4849.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4788.8	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4728.3	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4700.3	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4723.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4767.0	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4739.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4779.0	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4753.3	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4751.6	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4724.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4746.8	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4787.0	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4763.3	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4770.8	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4711.3	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4708.8	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4681.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4701.7	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #26	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4783.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #27	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4749.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #28	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4749.8	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #29	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4720.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4749.2	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #30	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4747.5	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #31	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4743.7	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #32	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4725.2	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #33	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4730.2	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #34	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4747.5	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #35	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4725.0	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #36	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4746.6	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4783.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4788.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4811.9	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4769.7	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4809.4	Semi standard non polar	33892256
Cascaroside C,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4744.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4653.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4633.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4696.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4639.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4695.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4671.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4589.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4655.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4589.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4656.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4632.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4623.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4691.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4629.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4693.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4673.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4636.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4695.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4682.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #27	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4705.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4721.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #29	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4592.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4647.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #30	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4571.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #31	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4584.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #32	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4620.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #33	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4580.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #34	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4640.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #35	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4606.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #36	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4585.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #37	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4636.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #38	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4592.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #39	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4652.3	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4623.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #40	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4601.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #41	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4599.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #42	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4548.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #43	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4610.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #44	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4631.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #45	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4584.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #46	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4647.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #47	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4637.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #48	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4680.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #49	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4668.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4669.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #50	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4640.3	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #51	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4611.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #52	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4630.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #53	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4613.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #54	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4633.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #55	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4656.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #56	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4639.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #57	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4634.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #58	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4656.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #59	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4656.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4610.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #60	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4588.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #61	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4615.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #62	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4627.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #63	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4651.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #64	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4715.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #65	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4584.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #66	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4550.3	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #67	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4567.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #68	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4649.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #69	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4595.7	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4671.8	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #70	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4578.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #71	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4674.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #72	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4594.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #73	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4630.2	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #74	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4666.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #75	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4642.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #76	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4615.6	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #77	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4633.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #78	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4660.3	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #79	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4643.0	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4674.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #80	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4659.9	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #81	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4629.4	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #82	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4607.1	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #83	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4614.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #84	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4675.5	Semi standard non polar	33892256
Cascaroside C,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4657.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4517.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4442.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #100	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4492.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #101	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4549.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #102	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4528.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #103	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4476.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #104	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4498.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #105	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4461.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #106	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4485.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #107	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4555.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #108	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4462.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #109	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4487.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4510.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #110	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4506.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #111	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4544.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #112	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4444.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #113	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4413.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #114	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4503.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #115	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4430.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #116	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4475.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #117	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4490.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #118	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4460.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #119	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4501.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4472.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #120	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4487.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #121	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4488.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #122	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4508.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #123	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4483.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #124	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4494.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #125	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4528.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #126	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4501.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4523.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4457.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4523.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4521.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4478.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4542.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4522.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4497.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4546.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4543.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4551.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4494.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4541.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4476.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4545.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #27	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4479.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4527.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #29	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4460.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4481.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4533.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #31	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4533.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #32	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4489.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4551.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4531.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4557.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #36	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4560.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #37	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4475.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #38	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4527.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #39	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4462.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4535.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #40	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4534.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #41	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4489.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #42	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4442.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #43	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4508.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #44	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4483.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #45	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4509.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #46	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4510.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #47	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4522.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #48	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4471.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #49	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4544.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4472.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #50	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4518.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #51	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4547.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #52	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4547.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #53	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4549.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #54	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4595.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #55	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4580.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #56	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4612.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #57	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4464.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #58	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4432.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #59	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4487.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4535.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #60	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4448.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #61	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4506.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #62	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4447.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #63	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4477.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #64	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4428.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #65	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4492.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #66	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4477.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #67	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4432.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #68	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4497.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #69	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4497.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4502.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #70	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4556.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #71	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	4527.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #72	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4485.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #73	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4492.5	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #74	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4442.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #75	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4508.4	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #76	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4481.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #77	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4429.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #78	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4497.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #79	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4502.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4466.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #80	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4557.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #81	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4533.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #82	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4476.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #83	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4426.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #84	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4495.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #85	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4455.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #86	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4510.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #87	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4487.0	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #88	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4489.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #89	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4548.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4510.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #90	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4522.6	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #91	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4613.8	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #92	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	4509.7	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #93	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	4481.3	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #94	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4480.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #95	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	4505.1	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #96	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	4494.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #97	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4455.9	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #98	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	4478.2	Semi standard non polar	33892256
Cascaroside C,4TMS,isomer #99	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	4465.8	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5102.0	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5056.0	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5099.8	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5077.0	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5097.4	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5044.6	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5079.2	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5066.5	Semi standard non polar	33892256
Cascaroside C,1TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5073.5	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5170.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5115.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5094.0	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5110.2	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5152.5	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5136.7	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5171.1	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5140.8	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5154.4	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5134.8	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5148.0	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5183.3	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5163.3	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5178.5	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5097.8	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5114.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5094.4	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5107.6	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #26	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5191.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #27	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5135.1	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #28	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5145.7	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #29	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5125.3	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5161.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #30	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5142.4	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #31	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	5118.5	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #32	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5117.8	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #33	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5109.2	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #34	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	5139.3	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #35	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5122.8	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #36	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	5140.0	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	5178.7	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5174.9	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5212.3	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5177.0	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5210.5	Semi standard non polar	33892256
Cascaroside C,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	5108.7	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 - Cascaroside C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uka-2200970000-f3050b61e41f10c29215	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (1 TMS) - 70eV, Positive	splash10-06fs-2200295000-0f79936c159524ae5920	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS ("Cascaroside C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	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 - Cascaroside C 10V, Positive-QTOF	splash10-0uy1-0005790000-254be3bcbdd2a7c9c0d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 20V, Positive-QTOF	splash10-0f79-1139410000-f2fae355c2ca7b4f9f34	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 40V, Positive-QTOF	splash10-0f9i-0149200000-fa582f90c798dd137a08	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 10V, Negative-QTOF	splash10-03di-1111690000-769540425bb682d75fd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 20V, Negative-QTOF	splash10-0ue9-4418950000-aa0856aea85be5074dcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 40V, Negative-QTOF	splash10-0wn9-4239400000-867a54ed4d09b9fbeda3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 10V, Negative-QTOF	splash10-03di-0002960000-4cbc9f361df2fe97024a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 20V, Negative-QTOF	splash10-11pi-1104940000-f92779d2d10d8d649d84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 40V, Negative-QTOF	splash10-0k96-9041510000-6e705b7b6771f65bed7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 10V, Positive-QTOF	splash10-0udu-0058910000-a84b15e1b850cfe3c77b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 20V, Positive-QTOF	splash10-0f76-1276940000-f7bf3dad2f02298196f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside C 40V, Positive-QTOF	splash10-0f6t-5420900000-df0988dc69919fceb92b	2021-09-22	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

FDB014532

KNApSAcK ID

C00031652

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

75144746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851431

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 Cascaroside C (HMDB0035757)

MOL for HMDB0035757 (Cascaroside C)

3D MOL for HMDB0035757 (Cascaroside C)

3D SDF for HMDB0035757 (Cascaroside C)

3D-SDF for HMDB0035757 (Cascaroside C)

PDB for HMDB0035757 (Cascaroside C)

3D PDB for HMDB0035757 (Cascaroside C)

SMILES for HMDB0035757 (Cascaroside C)

INCHI for HMDB0035757 (Cascaroside C)

Structure for HMDB0035757 (Cascaroside C)

3D Structure for HMDB0035757 (Cascaroside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra