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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:24 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029280

Secondary Accession Numbers

HMDB29280

Metabolite Identification

Common Name

Dicaffeoylquinic acid

Description

Dicaffeoylquinic acid, also known as 3,5-dicaffeoylquinate or 3,5-dcqa, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Dicaffeoylquinic acid is found, on average, in the highest concentration within a few different foods, such as robusta coffees (Coffea canephora), coffees (Coffea), and arabica coffees (Coffea arabica) and in a lower concentration in carrots (Daucus carota ssp. sativus) and quinces (Cydonia oblonga). Dicaffeoylquinic acid has also been detected, but not quantified in, several different foods, such as eggplants (Solanum melongena), fruits, green vegetables, lettuces (Lactuca sativa), and coffee and coffee products. This could make dicaffeoylquinic acid a potential biomarker for the consumption of these foods. Dicaffeoylquinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Dicaffeoylquinic acid.

Structure

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

  Mrv0541 02241220232D          

 37 39  0  0  1  0            999 V2000
    3.1009   -4.8534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1009   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6719   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3864   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -6.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -7.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -6.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 19 37  1  6  0  0  0
M  END

HMDB0030706
     RDKit          3D
3,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.4380   -0.5247   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.1409   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -0.1444   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.2580   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.2857   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.1091   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -0.0635   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.3890   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1903    0.4261   -1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.7916   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0165    1.2369    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    0.7320    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.2854   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.2813    0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0746   -0.6807    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0860    2.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5990   -1.0573    3.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.1074    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.9276    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.5628    4.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.1644    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.6627    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774    0.9771    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.6272    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    2.8461    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    0.9823    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.3023   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -1.0335   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -2.3950   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -3.1650   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738   -2.6124   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -3.4024   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.2747   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -0.6715   -1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.4895   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.6568    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7390    2.2115   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.4848   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.5867    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -0.4606   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282   -0.3699   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8168    0.7422   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    1.5569    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    1.0517    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.1041   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.4519    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -1.2178    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.1022    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.1815    5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.9948    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.9603    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.7239    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.5381   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.8237   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -2.8481   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -4.2277   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -4.3769   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270   -1.1576   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    0.5640   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3241    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.5451   -1.5510 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 22 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 35 28  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

  Mrv0541 02241220232D          

 37 39  0  0  1  0            999 V2000
    3.1009   -4.8534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1009   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6719   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3864   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5142   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -7.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8122   -6.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 19 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029280

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

> <INCHI_KEY>
KRZBCHWVBQOTNZ-PSEXTPKNSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.460333255873635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907552884792997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2760207075026906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6040694695270155

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030706
     RDKit          3D
3,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.4380   -0.5247   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.1409   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -0.1444   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.2580   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.2857   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.1091   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -0.0635   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.3890   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1903    0.4261   -1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.7916   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0165    1.2369    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    0.7320    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.2854   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.2813    0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0746   -0.6807    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0860    2.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5990   -1.0573    3.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.1074    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.9276    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.5628    4.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.1644    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.6627    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774    0.9771    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.6272    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    2.8461    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    0.9823    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.3023   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -1.0335   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -2.3950   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -3.1650   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738   -2.6124   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -3.4024   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.2747   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -0.6715   -1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.4895   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.6568    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7390    2.2115   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.4848   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.5867    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -0.4606   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282   -0.3699   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8168    0.7422   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    1.5569    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    1.0517    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.1041   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.4519    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -1.2178    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.1022    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.1815    5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.9948    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.9603    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.7239    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.5381   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.8237   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -2.8481   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -4.2277   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -4.3769   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270   -1.1576   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    0.5640   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3241    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.5451   -1.5510 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 22 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 35 28  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  1
 37 61  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  C   UNK     0       5.788  -9.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.788  -7.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.455  -6.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.121  -7.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.121  -9.060   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.787  -9.830   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.017 -11.163   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.787 -12.497   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.523 -11.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.293  -9.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.833  -9.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.603  -8.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.143  -8.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.913  -9.830   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.453  -9.830   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.143 -11.163   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.913 -12.497   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.603 -11.163   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.455  -9.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.455  -5.210   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.121  -4.440   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.788  -4.440   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.121  -5.980   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.122  -9.830   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.938 -11.136   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.215 -12.495   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.477 -11.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.293 -12.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.832 -12.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.648 -13.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.187 -13.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.910 -12.227   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.449 -12.173   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.094 -10.921   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.817  -9.561   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.555 -10.975   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.455 -11.370   0.000  0.00  0.00           O+0
CONECT    1   24    2   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    5    1   37                                                  
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0030706
HETATM    1  O1  UNL     1      -1.438  -0.525  -2.253  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.279  -0.141  -1.397  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.712  -0.144  -1.668  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.579   0.258  -0.767  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.005   0.286  -0.955  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.646  -0.109  -2.108  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.035  -0.063  -2.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.797   0.389  -1.192  1.00  0.00           C  
HETATM    9  O2  UNL     1     -10.190   0.426  -1.349  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.189   0.792  -0.024  1.00  0.00           C  
HETATM   11  O3  UNL     1      -9.017   1.237   0.995  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.814   0.732   0.070  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.741   0.285  -0.177  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.347   0.281   0.069  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.075  -0.681   1.174  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.024  -0.086   2.537  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.599  -1.057   3.393  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.368   0.107   3.064  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.113   0.928   2.469  1.00  0.00           O  
HETATM   20  O7  UNL     1      -1.868  -0.563   4.158  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.795   1.164   2.680  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.291   1.663   1.358  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.377   0.977   0.838  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.563   1.627   0.587  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.617   2.846   0.846  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.758   0.982   0.039  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.744  -0.302  -0.249  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.870  -1.033  -0.795  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.726  -2.395  -1.058  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.745  -3.165  -1.577  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.974  -2.612  -1.865  1.00  0.00           C  
HETATM   32  O10 UNL     1       8.987  -3.402  -2.387  1.00  0.00           O  
HETATM   33  C23 UNL     1       8.127  -1.275  -1.610  1.00  0.00           C  
HETATM   34  O11 UNL     1       9.334  -0.672  -1.879  1.00  0.00           O  
HETATM   35  C24 UNL     1       7.101  -0.490  -1.085  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.205   1.657   0.311  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.739   2.212  -0.851  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.043  -0.485  -2.626  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.148   0.587   0.179  1.00  0.00           H  
HETATM   40  H3  UNL     1      -6.048  -0.461  -2.925  1.00  0.00           H  
HETATM   41  H4  UNL     1      -8.528  -0.370  -3.136  1.00  0.00           H  
HETATM   42  H5  UNL     1     -10.817   0.742  -0.635  1.00  0.00           H  
HETATM   43  H6  UNL     1      -8.658   1.557   1.898  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.377   1.052   0.990  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.140  -0.104  -0.857  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.872  -1.452   1.171  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.869  -1.218   0.946  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.148  -1.102   4.257  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.653  -0.181   5.084  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.634   0.995   3.394  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.099   1.960   3.082  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.573   2.724   1.504  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.657   1.538  -0.137  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.821  -0.824  -0.058  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.757  -2.848  -0.834  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.599  -4.228  -1.771  1.00  0.00           H  
HETATM   57  H20 UNL     1       8.828  -4.377  -2.557  1.00  0.00           H  
HETATM   58  H21 UNL     1      10.127  -1.158  -2.258  1.00  0.00           H  
HETATM   59  H22 UNL     1       7.245   0.564  -0.892  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.621   2.324   0.631  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.906   1.545  -1.551  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   38
CONECT    4    5   39
CONECT    5    6    6   12
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   10
CONECT    9   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   44
CONECT   13   14
CONECT   14   15   36   45
CONECT   15   16   46   47
CONECT   16   17   18   21
CONECT   17   48
CONECT   18   19   19   20
CONECT   20   49
CONECT   21   22   50   51
CONECT   22   23   36   52
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   53
CONECT   27   28   54
CONECT   28   29   29   35
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   33
CONECT   32   57
CONECT   33   34   35   35
CONECT   34   58
CONECT   35   59
CONECT   36   37   60
CONECT   37   61
END

HMDB0030706
     RDKit          3D
3,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.4380   -0.5247   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.1409   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -0.1444   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.2580   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.2857   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.1091   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -0.0635   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.3890   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1903    0.4261   -1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.7916   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0165    1.2369    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    0.7320    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.2854   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.2813    0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0746   -0.6807    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0860    2.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5990   -1.0573    3.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.1074    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.9276    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.5628    4.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.1644    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.6627    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774    0.9771    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.6272    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    2.8461    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    0.9823    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.3023   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -1.0335   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -2.3950   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -3.1650   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738   -2.6124   -1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -3.4024   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.2747   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -0.6715   -1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.4895   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.6568    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7390    2.2115   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.4848   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.5867    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -0.4606   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282   -0.3699   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8168    0.7422   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579    1.5569    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    1.0517    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.1041   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.4519    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -1.2178    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.1022    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.1815    5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.9948    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.9603    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.7239    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.5381   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.8237   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -2.8481   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -4.2277   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -4.3769   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270   -1.1576   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    0.5640   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3241    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.5451   -1.5510 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 22 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 35 28  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 26 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,3R,4S,5R)-1,3,4,5-Tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate	ChEBI
3,5-DCQA	ChEBI
3,5-Dicaffeoylquinic acid	ChEBI
Isochlorogenic acid a	ChEBI
Quinic acid 3,5-di-O-caffeate	ChEBI
(1S,3R,4S,5R)-1,3,4,5-Tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoic acid	Generator
3,5-Dicaffeoylquinate	Generator
Isochlorogenate a	Generator
Quinate 3,5-di-O-caffeate	Generator
Quinic acid 3,5-di-O-caffeic acid	Generator
Dicaffeoylquinate	Generator
3,5-Di-O-caffeoyl quinate	Generator
3,5-Di-O-caffeoylquinate	Generator

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O

InChI Identifier

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

InChI Key

KRZBCHWVBQOTNZ-PSEXTPKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Fatty acyl
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Benzenoid
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carboxylic ester (CHEBI:65751 )
cyclitol carboxylic acid (CHEBI:65751 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029280)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029280)

Source

Endogenous

Endogenous (HMDB: HMDB0029280)

Plant

Plant (HMDB: HMDB0029280)
Coffea (HMDB: HMDB0029280)

Exogenous

Food

Food (HMDB: HMDB0029280)

Fruit

Pome

Pear (FooDB: FOOD00152)

Exogenous (HMDB: HMDB0029280)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.76 m³·mol⁻¹	ChemAxon
Polarizability	49.46 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	204.305	30932474
DeepCCS	[M-H]-	202.243	30932474
DeepCCS	[M-2H]-	235.483	30932474
DeepCCS	[M+Na]+	210.077	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	213.2	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicaffeoylquinic acid	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O	7892.5	Standard polar	33892256
Dicaffeoylquinic acid	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O	4500.2	Standard non polar	33892256
Dicaffeoylquinic acid	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O	4976.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dicaffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4874.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4874.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	4800.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	4800.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4795.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4795.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4870.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4870.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	4800.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	4800.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	4795.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	4795.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4794.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4794.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4702.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4702.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4652.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4652.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4754.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4754.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4718.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4718.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4606.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4606.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4652.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4652.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4655.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4655.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4731.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4731.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	4708.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	4708.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	4718.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	4718.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4589.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4589.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4708.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4708.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C	4754.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C	4754.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4606.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4606.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4794.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4794.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4670.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4670.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4702.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4702.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4708.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4708.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	4708.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	4708.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4589.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4589.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4645.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4645.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4610.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4610.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4626.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4626.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4610.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4610.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4620.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4620.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4474.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4474.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4485.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4485.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4665.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4665.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4519.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4519.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4537.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4537.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4555.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4555.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4650.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4650.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4474.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4474.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4452.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4452.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4471.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4471.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4529.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4529.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4587.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4587.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4587.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4587.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC=C1O	4598.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC=C1O	4598.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4532.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4532.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4555.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4555.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4567.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4567.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #29	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4471.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #29	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4471.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4547.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4547.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4483.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4483.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4598.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4598.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4519.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4519.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4532.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4532.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C	4650.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C	4650.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4529.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4529.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4556.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4556.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4665.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4665.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4620.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4620.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4485.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4485.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4556.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4556.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4562.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4562.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4450.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4450.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4531.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4531.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4451.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4451.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4510.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4510.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4517.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4517.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4398.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4398.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4401.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4401.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4531.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4531.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4450.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4450.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4451.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4451.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4589.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4589.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4502.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4502.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4406.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4406.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4417.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4417.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4486.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4486.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4526.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4526.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4526.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)C=C1O	4526.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC=C1O	4531.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC=C1O	4531.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4430.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4430.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4430.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4430.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4437.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4437.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4510.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4510.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4563.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4563.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4417.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4417.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #32	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4426.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #32	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4426.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4531.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4531.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4437.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4437.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4486.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4486.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4589.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4589.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4390.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4390.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4398.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4398.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4528.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4528.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4528.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4528.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4390.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4390.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4526.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4526.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4393.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4393.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4505.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4505.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4396.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4396.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4449.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4449.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4409.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4409.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4409.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4409.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4415.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4415.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4527.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4527.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4393.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4393.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4432.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4432.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4415.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4415.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4449.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4449.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4504.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4504.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4504.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)C=C1O	4504.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4505.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H]2O[Si](C)(C)C)=CC=C1O	4505.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4395.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4396.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4396.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5093.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5093.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	5042.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	5042.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5041.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5041.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5094.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5094.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	5042.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	5042.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	5041.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	5041.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5062.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5062.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5148.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5148.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5157.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5157.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5187.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5187.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5153.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5153.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5118.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5118.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5157.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5157.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5161.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5161.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5210.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5210.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	5142.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O	5142.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	5153.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)=CC=C1O	5153.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5109.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5109.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5154.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5154.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5187.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5187.1	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5118.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5118.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5226.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5226.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5159.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5159.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5148.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5148.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5154.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5154.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	5142.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O	5142.4	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5109.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5109.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5150.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5150.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5247.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5247.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5275.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5275.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5247.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5247.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5253.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5253.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5167.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5167.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5172.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5172.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5271.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5271.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5223.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5223.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5269.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5269.2	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5268.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5268.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5273.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5273.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5167.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5167.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5220.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5220.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5225.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5225.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5211.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5211.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5294.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)C=C1O	5294.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5294.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5294.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)=CC=C1O	5299.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)=CC=C1O	5299.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5228.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5228.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5268.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O)C=C1O	5268.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5271.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5271.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5225.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5225.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5277.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5277.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5233.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5233.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5299.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O)=CC=C1O	5299.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5223.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5223.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5228.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5228.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5273.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5273.6	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5211.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5211.8	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5280.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5280.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5271.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5271.3	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5253.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5253.5	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5172.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5172.9	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5280.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5280.7	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5287.0	Semi standard non polar	33892256
Dicaffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5287.0	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 - Dicaffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-2553900000-e7b3dfed829c7f0f5984	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicaffeoylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01pa-6971405000-e34d11dad7937c86be68	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid LC-ESI-qTof , Positive-QTOF	splash10-03di-0900000000-7b6d7228827b3f8dd2ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid LC-ESI-qTof , Negative-QTOF	splash10-0udi-0609000000-42a893b713ad121e3e8b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-0udi-0009020000-31bd688d2c5399796f9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-03ka-0911000000-27cb4fa024871bfce908	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-03di-0924500000-ac2ac456c7dc8697f957	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0932200000-1c9dcf9eb606f0694d7d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-002f-0900000000-c0ca9a8111cc2b23dd94	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-0udl-0908000000-093fbdfe6822eb9196fd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-0300-0725960000-8403e31a37aca21352be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-03dr-0905400000-6d80268458b90a9825a4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-08ou-0911100000-b580ea311f87c93f19d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-01b9-0504980000-756b5a404ac37e609c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-0kmi-0937610000-2ea45ea748b397c26f4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-08i9-0914000000-85006063ed7a07854afe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-03di-0901200000-427899023ace6235dce3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-67b6b7e9e114ec01165d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-03l9-0900200000-6886c02e7e47668c2329	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0200290000-0ab1b95d984185476990	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-054o-0933000000-df5f0f13d1fda79f199a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-001r-1963300000-b4f1dbd2b27d74573e57	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB002628

KNApSAcK ID

C00002733

Chemspider ID

22912767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cynarine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65751

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Dicaffeoylquinic acid (HMDB0029280)

MOL for HMDB0029280 (Dicaffeoylquinic acid)

3D MOL for HMDB0029280 (Dicaffeoylquinic acid)

3D SDF for HMDB0029280 (Dicaffeoylquinic acid)

3D-SDF for HMDB0029280 (Dicaffeoylquinic acid)

PDB for HMDB0029280 (Dicaffeoylquinic acid)

3D PDB for HMDB0029280 (Dicaffeoylquinic acid)

SMILES for HMDB0029280 (Dicaffeoylquinic acid)

INCHI for HMDB0029280 (Dicaffeoylquinic acid)

Structure for HMDB0029280 (Dicaffeoylquinic acid)

3D Structure for HMDB0029280 (Dicaffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra