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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:46:39 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035756

Secondary Accession Numbers

HMDB35756

Metabolite Identification

Common Name

Cascaroside A

Description

Cascaroside A 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 A.

Structure

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

  Mrv0541 02241218032D          

 41 45  0  0  0  0            999 V2000
    0.7149    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0035756
     RDKit          3D
Cascaroside A
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4828    1.8388   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.5141    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.3535    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.6033   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    4.1080   -1.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    4.3927   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.9297    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    4.7809    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    5.9748   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    2.6899    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.8813    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5557    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.1784    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.4316    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -1.8829    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -3.2612    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.7676    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.9060   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.0241   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.6563   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.8511   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.3124   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.3956   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.2272    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.4402    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2112    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.7632    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.5624    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.1096    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6718    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.2459    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -0.0484    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.2592    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.4023    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.1259   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    1.0378   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2769   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.4698   -3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9179   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.2017   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    0.2195    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    3.7999   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    5.3733   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    4.9911    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    4.2468   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    6.7072    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    2.3914    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.7227    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.4559    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.1997    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -3.9743    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -3.2559    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576   -3.0970    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.9471   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -3.4587   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.2111   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -0.0743   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.5946   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1355   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.7683    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -3.1693    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.3858    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -1.6418    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.8212    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -2.1783    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0226    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370   -0.6166    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -0.2505   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.0948   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -2.2345   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -2.3248   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.8139   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.0357   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  2  0
 41  2  1  0
 11  3  1  0
 22 13  1  0
 41 24  1  0
 39 30  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END

  Mrv0541 02241218032D          

 41 45  0  0  0  0            999 V2000
    0.7149    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035756

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2

> <INCHI_KEY>
MNAYRSRTNMVAPR-UHFFFAOYSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.07858047334515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(hydroxymethyl)-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>
-1.24

> <JCHEM_LOGP>
-2.5030783676666672

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05528633013553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729189844042068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6259002864570977

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999997

> <JCHEM_REFRACTIVITY>
135.93749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-(hydroxymethyl)-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

$$$$

HMDB0035756
     RDKit          3D
Cascaroside A
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4828    1.8388   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.5141    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.3535    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.6033   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    4.1080   -1.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    4.3927   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.9297    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    4.7809    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    5.9748   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    2.6899    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.8813    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5557    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.1784    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.4316    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -1.8829    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -3.2612    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.7676    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.9060   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.0241   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.6563   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.8511   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.3124   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.3956   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.2272    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.4402    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2112    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.7632    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.5624    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.1096    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6718    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.2459    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -0.0484    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.2592    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.4023    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.1259   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    1.0378   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2769   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.4698   -3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9179   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.2017   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    0.2195    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    3.7999   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    5.3733   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    4.9911    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    4.2468   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    6.7072    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    2.3914    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.7227    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.4559    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.1997    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -3.9743    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -3.2559    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576   -3.0970    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.9471   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -3.4587   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.2111   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -0.0743   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.5946   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1355   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.7683    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -3.1693    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.3858    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -1.6418    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.8212    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -2.1783    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0226    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370   -0.6166    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -0.2505   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.0948   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -2.2345   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -2.3248   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.8139   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.0357   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  2  0
 41  2  1  0
 11  3  1  0
 22 13  1  0
 41 24  1  0
 39 30  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.334   3.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -3.081   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.666  -3.851   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.666  -5.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.161   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -7.701   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   3.079   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   3.081   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   3.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   5.391   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   6.161   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.081   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.333   3.851   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   3.081   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002   3.851   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   6.161   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.333   5.391   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   6.161   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   7.701   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -1.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.666  -0.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.666   0.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   1.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.333   0.769   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.333  -0.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -1.541   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -0.771   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -3.081   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  -3.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -5.388   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334  -6.161   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -6.161   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -7.701   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   31                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   21   24   26                                                  
CONECT   26   18   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29   33                                                       
CONECT   29    9   28   30                                                  
CONECT   30    2   29   31                                                  
CONECT   31   15   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   10   36   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   12   38   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0035756
HETATM    1  O1  UNL     1       1.483   1.839  -0.344  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.430   1.514   0.208  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.772   2.354   0.220  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.742   3.603  -0.396  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.345   4.108  -1.050  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.907   4.393  -0.339  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.025   3.930   0.306  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.255   4.781   0.359  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.060   5.975  -0.290  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.012   2.690   0.901  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.871   1.881   0.861  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.001   0.556   1.521  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.096  -0.178   0.770  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.377  -1.432   1.234  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.571  -1.883   0.726  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.875  -3.261   1.247  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.064  -3.768   0.771  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.608  -1.906  -0.779  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.972  -3.024  -1.315  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.060  -0.656  -1.410  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.886  -0.851  -2.758  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.743  -0.312  -0.707  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.890  -1.396  -0.913  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.753  -0.227   1.530  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.774  -1.440   2.197  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.367  -2.211   2.212  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.524  -1.763   1.559  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.556  -0.562   0.896  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.659  -0.110   0.260  1.00  0.00           O  
HETATM   30  C21 UNL     1       3.926  -0.672   0.117  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.834   0.246   0.630  1.00  0.00           O  
HETATM   32  C22 UNL     1       6.139  -0.048   0.358  1.00  0.00           C  
HETATM   33  C23 UNL     1       6.667  -1.259   1.095  1.00  0.00           C  
HETATM   34  O11 UNL     1       8.014  -1.402   0.688  1.00  0.00           O  
HETATM   35  C24 UNL     1       6.420  -0.126  -1.128  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.891   1.038  -1.694  1.00  0.00           O  
HETATM   37  C25 UNL     1       5.581  -1.277  -1.661  1.00  0.00           C  
HETATM   38  O13 UNL     1       5.729  -1.470  -3.013  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.133  -0.918  -1.361  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.779   0.202  -2.086  1.00  0.00           O  
HETATM   41  C27 UNL     1       0.385   0.219   0.886  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.243   3.800  -1.241  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.911   5.373  -0.812  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.558   4.991   1.412  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.105   4.247  -0.140  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.888   6.707   0.361  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.926   2.391   1.392  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.361   0.723   2.546  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.003   0.456   0.801  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.370  -1.200   1.074  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.055  -3.974   0.980  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.897  -3.256   2.370  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.658  -3.097   0.372  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.698  -1.947  -1.062  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.502  -3.459  -2.024  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.740   0.211  -1.184  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.303  -0.074  -3.231  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.284   0.595  -1.110  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.059  -2.136  -0.307  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.668  -1.768   2.702  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.378  -3.169   2.730  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.406  -2.386   1.585  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.963  -1.642   0.633  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.751   0.821   0.732  1.00  0.00           H  
HETATM   65  H24 UNL     1       6.115  -2.178   0.894  1.00  0.00           H  
HETATM   66  H25 UNL     1       6.724  -1.023   2.182  1.00  0.00           H  
HETATM   67  H26 UNL     1       8.537  -0.617   0.923  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.482  -0.251  -1.331  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.077   1.095  -2.653  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.834  -2.235  -1.126  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.167  -2.325  -3.253  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.527  -1.814  -1.624  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.234  -0.036  -2.896  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    4   11
CONECT    4    5    6
CONECT    5   42
CONECT    6    7    7   43
CONECT    7    8   10
CONECT    8    9   44   45
CONECT    9   46
CONECT   10   11   11   47
CONECT   11   12
CONECT   12   13   24   48
CONECT   13   14   22   49
CONECT   14   15
CONECT   15   16   18   50
CONECT   16   17   51   52
CONECT   17   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   58
CONECT   23   59
CONECT   24   25   25   41
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   27   28   62
CONECT   28   29   41   41
CONECT   29   30
CONECT   30   31   39   63
CONECT   31   32
CONECT   32   33   35   64
CONECT   33   34   65   66
CONECT   34   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   39   70
CONECT   38   71
CONECT   39   40   72
CONECT   40   73
END

HMDB0035756
     RDKit          3D
Cascaroside A
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4828    1.8388   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.5141    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.3535    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.6033   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    4.1080   -1.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    4.3927   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    3.9297    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    4.7809    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    5.9748   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    2.6899    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.8813    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5557    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.1784    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.4316    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -1.8829    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -3.2612    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.7676    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.9060   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.0241   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.6563   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.8511   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.3124   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.3956   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.2272    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.4402    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2112    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.7632    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.5624    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.1096    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6718    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.2459    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -0.0484    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.2592    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.4023    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.1259   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    1.0378   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.2769   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.4698   -3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9179   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.2017   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    0.2195    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    3.7999   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    5.3733   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    4.9911    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    4.2468   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    6.7072    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    2.3914    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.7227    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.4559    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.1997    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -3.9743    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -3.2559    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576   -3.0970    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.9471   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -3.4587   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.2111   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -0.0743   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.5946   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1355   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.7683    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -3.1693    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.3858    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -1.6418    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.8212    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -2.1783    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0226    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370   -0.6166    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -0.2505   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.0948   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -2.2345   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -2.3248   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.8139   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.0357   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  2  0
 41  2  1  0
 11  3  1  0
 22 13  1  0
 41 24  1  0
 39 30  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cascaroside	HMDB
8-O-(beta-D-Glucopyranosyl)barbaloins	MeSH

Chemical Formula

C₂₇H₃₂O₁₄

Average Molecular Weight

580.5346

Monoisotopic Molecular Weight

580.179205732

IUPAC Name

1-hydroxy-3-(hydroxymethyl)-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-(hydroxymethyl)-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

53823-08-8

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2

InChI Key

MNAYRSRTNMVAPR-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
Aromatic alcohol
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035756)
Cytoplasm (HMDB: HMDB0035756)

Source

Exogenous

Exogenous (HMDB: HMDB0035756)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 187 °C	Not Available
Boiling Point	948.06 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	11610 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.321 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.34 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	247.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.94 m³·mol⁻¹	ChemAxon
Polarizability	56.08 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	230.05	31661259
DarkChem	[M-H]-	219.681	31661259
DeepCCS	[M+H]+	226.453	30932474
DeepCCS	[M-H]-	224.057	30932474
DeepCCS	[M-2H]-	256.959	30932474
DeepCCS	[M+Na]+	232.365	30932474
AllCCS	[M+H]+	228.7	32859911
AllCCS	[M+H-H2O]+	227.4	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	226.0	32859911
AllCCS	[M+HCOO]-	228.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cascaroside A	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4580.8	Standard polar	33892256
Cascaroside A	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4809.8	Standard non polar	33892256
Cascaroside A	OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5347.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cascaroside A,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5094.6	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C1O	5123.7	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #2	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5135.7	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5162.1	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #4	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O)C1O	5092.4	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C1O	5101.3	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C1O	5081.6	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1C2=CC(CO)=CC(O)=C2C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C21	5090.4	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5109.7	Semi standard non polar	33892256
Cascaroside A,1TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C1O	5092.7	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5016.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #10	C[Si](C)(C)OCC1=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	5043.3	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #11	C[Si](C)(C)OCC1=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	4992.7	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #12	C[Si](C)(C)OCC1=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	4987.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #13	C[Si](C)(C)OCC1=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	4957.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #14	C[Si](C)(C)OCC1=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	4981.9	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #15	C[Si](C)(C)OCC1=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	5011.9	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #16	C[Si](C)(C)OCC1=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	4975.5	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #17	C[Si](C)(C)OCC1=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	5009.5	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #18	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5058.2	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #19	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5018.6	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #2	C[Si](C)(C)OCC1=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	4992.7	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #20	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5055.6	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #21	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	5027.0	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #22	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5035.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #23	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5001.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #24	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5028.1	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #25	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O)C1O	4985.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #26	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O	4946.1	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #27	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4983.3	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #28	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4963.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #29	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4956.9	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4963.6	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #30	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4969.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4993.0	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C1O	4951.5	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #33	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C1O	4996.3	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C1O	4961.6	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C1O[Si](C)(C)C	4985.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4966.6	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #37	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	4918.7	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #38	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4967.8	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #39	C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C1O[Si](C)(C)C	4987.2	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4955.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4986.3	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #41	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	4946.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #42	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4990.5	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5002.9	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #44	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	5021.2	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #45	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4996.1	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4927.7	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4948.4	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5002.2	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4967.1	Semi standard non polar	33892256
Cascaroside A,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4990.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #1	C[Si](C)(C)OCC1=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	4857.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #10	C[Si](C)(C)OCC1=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	4835.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #100	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4866.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #101	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4894.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #102	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4876.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C1O	4892.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #104	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C1O	4877.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #105	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C1O	4914.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #106	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C1O	4826.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #107	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4846.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #108	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C1O	4877.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #109	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	4896.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #11	C[Si](C)(C)OCC1=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	4798.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #110	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4911.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #111	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4893.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #112	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4859.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #113	C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C1O	4839.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #114	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4843.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #115	C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C1O	4877.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #116	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4895.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #117	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4889.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #118	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4870.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #119	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4906.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #12	C[Si](C)(C)OCC1=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	4827.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #120	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4956.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #13	C[Si](C)(C)OCC1=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	4861.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #14	C[Si](C)(C)OCC1=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	4829.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #15	C[Si](C)(C)OCC1=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	4885.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4818.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4796.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4816.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #19	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4869.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	4846.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #20	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O	4812.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #21	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O)C1O	4846.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4839.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4816.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4887.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4834.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4869.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4839.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4852.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4790.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4867.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4837.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4883.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4827.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4862.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4909.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4914.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4873.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #37	C[Si](C)(C)OCC1=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	4865.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #38	C[Si](C)(C)OCC1=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	4888.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #39	C[Si](C)(C)OCC1=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	4842.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4825.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #40	C[Si](C)(C)OCC1=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	4881.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #41	C[Si](C)(C)OCC1=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	4915.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #42	C[Si](C)(C)OCC1=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	4856.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #43	C[Si](C)(C)OCC1=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	4917.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #44	C[Si](C)(C)OCC1=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	4846.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #45	C[Si](C)(C)OCC1=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	4823.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #46	C[Si](C)(C)OCC1=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	4840.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #47	C[Si](C)(C)OCC1=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	4864.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #48	C[Si](C)(C)OCC1=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	4809.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #49	C[Si](C)(C)OCC1=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	4862.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4864.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #50	C[Si](C)(C)OCC1=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	4868.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #51	C[Si](C)(C)OCC1=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	4847.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #52	C[Si](C)(C)OCC1=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	4888.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #53	C[Si](C)(C)OCC1=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	4835.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #54	C[Si](C)(C)OCC1=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	4885.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #55	C[Si](C)(C)OCC1=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	4862.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #56	C[Si](C)(C)OCC1=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	4847.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #57	C[Si](C)(C)OCC1=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	4790.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #58	C[Si](C)(C)OCC1=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	4850.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #59	C[Si](C)(C)OCC1=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	4879.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4930.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #60	C[Si](C)(C)OCC1=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	4824.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #61	C[Si](C)(C)OCC1=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	4879.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #62	C[Si](C)(C)OCC1=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	4865.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #63	C[Si](C)(C)OCC1=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	4885.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #64	C[Si](C)(C)OCC1=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	4904.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #65	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	4925.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #66	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	4945.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #67	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4913.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #68	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4934.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #69	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4895.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4869.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #70	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4929.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #71	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	4964.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #72	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4854.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #73	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4879.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #74	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4833.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #75	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4874.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #76	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4919.0	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #77	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4934.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #78	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4899.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #79	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4932.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4902.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #80	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O	4889.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #81	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O	4860.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #82	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C	4892.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #83	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4912.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #84	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4897.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #85	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4911.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #86	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O	4855.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #87	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4871.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #88	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4875.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #89	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4855.6	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #9	C[Si](C)(C)OCC1=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	4808.9	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #90	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4879.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #91	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4898.5	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #92	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4817.7	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #93	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4796.2	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #94	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4827.1	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #95	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4880.4	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #96	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4856.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #97	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4882.3	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #98	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4855.8	Semi standard non polar	33892256
Cascaroside A,3TMS,isomer #99	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4845.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #1	C[Si](C)(C)OCC1=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	4690.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4684.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #100	C[Si](C)(C)OCC1=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	4753.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #101	C[Si](C)(C)OCC1=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	4687.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #102	C[Si](C)(C)OCC1=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	4756.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #103	C[Si](C)(C)OCC1=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	4758.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #104	C[Si](C)(C)OCC1=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	4782.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #105	C[Si](C)(C)OCC1=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	4778.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #106	C[Si](C)(C)OCC1=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	4712.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #107	C[Si](C)(C)OCC1=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	4680.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #108	C[Si](C)(C)OCC1=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	4721.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #109	C[Si](C)(C)OCC1=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	4663.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #11	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4756.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #110	C[Si](C)(C)OCC1=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	4726.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #111	C[Si](C)(C)OCC1=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	4693.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #112	C[Si](C)(C)OCC1=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	4700.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #113	C[Si](C)(C)OCC1=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	4637.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #114	C[Si](C)(C)OCC1=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	4704.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #115	C[Si](C)(C)OCC1=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	4705.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #116	C[Si](C)(C)OCC1=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	4643.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #117	C[Si](C)(C)OCC1=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	4710.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #118	C[Si](C)(C)OCC1=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	4710.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #119	C[Si](C)(C)OCC1=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	4732.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #12	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4695.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #120	C[Si](C)(C)OCC1=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	4733.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #121	C[Si](C)(C)OCC1=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	4739.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #122	C[Si](C)(C)OCC1=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	4734.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #123	C[Si](C)(C)OCC1=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	4673.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #124	C[Si](C)(C)OCC1=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	4737.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #125	C[Si](C)(C)OCC1=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	4713.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #126	C[Si](C)(C)OCC1=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	4652.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #127	C[Si](C)(C)OCC1=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	4719.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #128	C[Si](C)(C)OCC1=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	4722.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #129	C[Si](C)(C)OCC1=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	4743.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #13	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4733.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #130	C[Si](C)(C)OCC1=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	4747.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #131	C[Si](C)(C)OCC1=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	4716.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #132	C[Si](C)(C)OCC1=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	4654.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #133	C[Si](C)(C)OCC1=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	4721.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #134	C[Si](C)(C)OCC1=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	4678.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #135	C[Si](C)(C)OCC1=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	4701.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #136	C[Si](C)(C)OCC1=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	4704.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #137	C[Si](C)(C)OCC1=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	4707.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #138	C[Si](C)(C)OCC1=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	4732.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #139	C[Si](C)(C)OCC1=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	4733.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4718.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #140	C[Si](C)(C)OCC1=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	4794.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #141	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	4844.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #142	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4747.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #143	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4765.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #144	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4718.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #145	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4754.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #146	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4766.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #147	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4785.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #148	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4742.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #149	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4776.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4698.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #150	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O	4746.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #151	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O	4734.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #152	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C	4753.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #153	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4776.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #154	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4756.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #155	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4763.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #156	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	4769.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #157	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4792.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #158	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4744.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #159	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4780.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4771.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #160	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O	4684.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #161	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O	4668.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #162	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C	4695.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #163	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4713.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #164	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4693.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #165	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4699.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #166	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O	4747.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #167	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O	4733.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #168	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C	4753.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #169	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4779.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4710.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #170	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4760.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #171	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4766.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #172	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4729.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #173	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4719.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #174	C[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4743.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #175	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4782.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #176	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4784.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #177	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4705.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #178	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4690.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #179	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4716.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4748.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #180	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4724.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #181	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4710.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #182	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4733.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #183	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4728.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #184	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4710.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #185	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4744.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #186	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4729.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #187	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4712.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #188	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4739.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #189	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4665.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4701.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #190	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4649.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #191	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4680.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #192	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4729.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #193	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4713.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #194	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4745.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #195	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4738.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #196	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4770.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #197	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4742.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #198	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4722.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #199	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4724.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #2	C[Si](C)(C)OCC1=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	4708.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4732.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #200	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C1O	4706.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #201	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C1O	4794.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #202	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C1O	4733.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #203	C[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C1O[Si](C)(C)C	4751.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #204	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4707.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #205	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4768.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #206	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4731.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #207	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4709.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #208	C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C1O	4751.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #209	C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4738.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4662.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #210	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4785.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4711.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4760.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4699.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4739.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4802.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4811.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4770.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #29	C[Si](C)(C)OCC1=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	4672.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #3	C[Si](C)(C)OCC1=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	4670.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #30	C[Si](C)(C)OCC1=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	4658.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #31	C[Si](C)(C)OCC1=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	4655.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #32	C[Si](C)(C)OCC1=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	4713.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #33	C[Si](C)(C)OCC1=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	4670.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #34	C[Si](C)(C)OCC1=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	4734.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #35	C[Si](C)(C)OCC1=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	4688.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #36	C[Si](C)(C)OCC1=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	4669.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #37	C[Si](C)(C)OCC1=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	4723.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #38	C[Si](C)(C)OCC1=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	4681.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #39	C[Si](C)(C)OCC1=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	4743.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #4	C[Si](C)(C)OCC1=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	4699.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #40	C[Si](C)(C)OCC1=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	4669.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #41	C[Si](C)(C)OCC1=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	4688.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #42	C[Si](C)(C)OCC1=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	4640.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #43	C[Si](C)(C)OCC1=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	4704.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #44	C[Si](C)(C)OCC1=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	4714.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #45	C[Si](C)(C)OCC1=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	4667.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #46	C[Si](C)(C)OCC1=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	4735.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #47	C[Si](C)(C)OCC1=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	4738.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #48	C[Si](C)(C)OCC1=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	4791.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #49	C[Si](C)(C)OCC1=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	4769.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #5	C[Si](C)(C)OCC1=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	4753.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4696.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4663.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4734.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4671.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4712.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4678.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4713.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4651.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #58	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4695.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4728.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #6	C[Si](C)(C)OCC1=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	4713.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #60	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4658.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #61	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4705.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #62	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4778.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #63	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O	4761.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #64	C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O	4732.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4721.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4745.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4674.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4726.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4728.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #7	C[Si](C)(C)OCC1=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	4773.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4661.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4710.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4765.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4780.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4736.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4732.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4660.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4713.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4720.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4739.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4691.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4688.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4758.3	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #82	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4776.0	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #83	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4727.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #84	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4839.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #85	C[Si](C)(C)OCC1=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	4719.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #86	C[Si](C)(C)OCC1=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	4700.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #87	C[Si](C)(C)OCC1=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	4706.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #88	C[Si](C)(C)OCC1=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	4745.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #89	C[Si](C)(C)OCC1=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	4684.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4677.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #90	C[Si](C)(C)OCC1=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	4747.8	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #91	C[Si](C)(C)OCC1=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	4741.5	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #92	C[Si](C)(C)OCC1=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	4723.7	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #93	C[Si](C)(C)OCC1=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	4764.1	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #94	C[Si](C)(C)OCC1=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	4703.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #95	C[Si](C)(C)OCC1=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	4765.2	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #96	C[Si](C)(C)OCC1=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	4719.9	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #97	C[Si](C)(C)OCC1=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	4722.6	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #98	C[Si](C)(C)OCC1=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	4660.4	Semi standard non polar	33892256
Cascaroside A,4TMS,isomer #99	C[Si](C)(C)OCC1=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	4723.6	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5282.3	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C1O	5351.7	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	5333.1	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5335.8	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O)C1O	5276.3	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C1O	5330.0	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C1O	5319.5	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1C2=CC(CO)=CC(O)=C2C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C21	5318.5	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	5342.3	Semi standard non polar	33892256
Cascaroside A,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C1O	5329.9	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5390.8	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1=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	5432.8	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1=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	5373.6	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1=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	5387.7	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1=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	5373.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1=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	5382.9	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1=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	5420.5	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1=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	5386.9	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1=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	5417.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5448.5	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5413.6	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=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	5379.4	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2C1OC(CO)C(O)C(O)C1O	5447.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O	5396.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5417.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5397.3	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5409.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C32)C(O)C(O)C1O	5374.1	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C32)C(O)C(O)C1O	5333.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C(O)C1O	5369.3	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5338.7	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5350.4	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5321.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5341.9	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5398.4	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C32)C(O)C1O	5359.8	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C1O	5392.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	5361.6	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	5377.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5382.6	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5344.4	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	5377.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C32)C1O[Si](C)(C)C(C)(C)C	5379.8	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5338.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5392.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5352.9	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	5387.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5419.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5435.7	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5402.5	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5322.4	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5329.0	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5396.2	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5365.3	Semi standard non polar	33892256
Cascaroside A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(CO)C=C2C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5373.8	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-1200790000-8747a475c07dc7016055	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (1 TMS) - 70eV, Positive	splash10-0fe0-4610289000-47bebc9ffc43ce20456d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS ("Cascaroside A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascaroside A GC-MS (TMS_2_13) - 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 A 10V, Positive-QTOF	splash10-0j59-0001890000-5b0b61e96a86bbddd24f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 20V, Positive-QTOF	splash10-0udi-0111910000-29b658e3d05a657591b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 40V, Positive-QTOF	splash10-1001-0156900000-88606a8e71f9e7a9914d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 10V, Negative-QTOF	splash10-004i-0111690000-06cd27ab152ff3381254	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 20V, Negative-QTOF	splash10-00kb-3309760000-b3d690fabd274d8be369	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 40V, Negative-QTOF	splash10-00n1-3129300000-2cab035223603ba8b43f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 10V, Positive-QTOF	splash10-0f89-0000690000-0357049b5cfc35fdad69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 20V, Positive-QTOF	splash10-11or-1210980000-a5b851a9d5095d1f2ec8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 40V, Positive-QTOF	splash10-0aor-9610810000-a21a33e4311f4fb7ac3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 10V, Negative-QTOF	splash10-004i-0000970000-82e2a3970e237d6d9592	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 20V, Negative-QTOF	splash10-05rs-2003940000-36aff9f8578952335094	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascaroside A 40V, Negative-QTOF	splash10-0a4l-9284600000-5febf852a656fa58f95d	2021-09-25	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

FDB014531

KNApSAcK ID

C00036884

Chemspider ID

3681583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1667111

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 A (HMDB0035756)

MOL for HMDB0035756 (Cascaroside A)

3D MOL for HMDB0035756 (Cascaroside A)

3D SDF for HMDB0035756 (Cascaroside A)

3D-SDF for HMDB0035756 (Cascaroside A)

PDB for HMDB0035756 (Cascaroside A)

3D PDB for HMDB0035756 (Cascaroside A)

SMILES for HMDB0035756 (Cascaroside A)

INCHI for HMDB0035756 (Cascaroside A)

Structure for HMDB0035756 (Cascaroside A)

3D Structure for HMDB0035756 (Cascaroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra