Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:33 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030707

Secondary Accession Numbers

HMDB30707

Metabolite Identification

Common Name

4,5-Di-O-caffeoylquinic acid

Description

4,5-Di-O-caffeoylquinic acid, also known as methyl 3,5-di-O-caffeoyl quinate or isochlorogenic acid b, 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. 4,5-Di-O-caffeoylquinic 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). 4,5-Di-O-caffeoylquinic acid has also been detected, but not quantified in, several different foods, such as coffee and coffee products, eggplants (Solanum melongena), lettuces (Lactuca sativa), pears (Pyrus communis), and yali pears (Pyrus × bretschneideri). This could make 4,5-di-O-caffeoylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Di-O-caffeoylquinic acid.

Structure

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

  Mrv0541 02241218422D          

 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  2  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
    2.3864   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154  -10.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -8.9784    0.0000 C   0  0  0  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
    0.5202   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -6.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -7.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -6.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  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  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  5 24  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
  1 37  1  1  0  0  0
M  END

HMDB0030707
     RDKit          3D
4,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.4278    1.4496   -1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4516   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.6676   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.6636   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.6956    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.8257    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -3.8100    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -3.7222    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -4.7081    2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -2.5847    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   -2.4836    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.5999    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.4496   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.4525   -1.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0114    1.0518   -3.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8264    1.2005   -4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    1.8061   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    3.2354   -2.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5347    3.7570   -2.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    4.0538   -3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    3.8158   -4.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    5.0731   -4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5140   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    2.1709   -0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4757    1.4811   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.1172    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.4268    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.3848    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.0740    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -0.6410    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -1.0411    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.7340    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -2.0245    3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1173   -2.7120    3.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.6165    4.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -1.9044    5.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.9422    3.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.5152    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    0.2209   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -3.0031    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -4.7037    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -5.5362    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968   -1.6911    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.7071    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    2.2445   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0440   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    1.0151   -4.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.8095   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.2619   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    3.1633   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    4.8961   -5.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    3.9156   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    4.1992   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    2.3316    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.1506    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    0.3566    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.8380    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152   -2.0532    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -3.0182    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -2.3987    5.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.6452    4.5119 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
 15 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 12  5  1  0
 24 14  1  0
 37 30  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  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
M  END

  Mrv0541 02241218422D          

 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  2  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
    2.3864   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154  -10.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -8.9784    0.0000 C   0  0  0  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
    0.5202   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -6.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -7.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -6.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  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  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  5 24  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
  1 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0030707

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[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(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

> <INCHI_KEY>
UFCLZKMFXSILNL-RVXRWRFUSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.93938358093112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907569606355128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3113236711174387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030707
     RDKit          3D
4,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.4278    1.4496   -1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4516   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.6676   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.6636   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.6956    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.8257    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -3.8100    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -3.7222    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -4.7081    2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -2.5847    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   -2.4836    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.5999    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.4496   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.4525   -1.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0114    1.0518   -3.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8264    1.2005   -4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    1.8061   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    3.2354   -2.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5347    3.7570   -2.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    4.0538   -3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    3.8158   -4.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    5.0731   -4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5140   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    2.1709   -0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4757    1.4811   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.1172    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.4268    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.3848    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.0740    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -0.6410    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -1.0411    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.7340    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -2.0245    3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1173   -2.7120    3.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.6165    4.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -1.9044    5.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.9422    3.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.5152    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    0.2209   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -3.0031    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -4.7037    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -5.5362    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968   -1.6911    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.7071    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    2.2445   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0440   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    1.0151   -4.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.8095   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.2619   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    3.1633   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    4.8961   -5.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    3.9156   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    4.1992   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    2.3316    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.1506    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    0.3566    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.8380    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152   -2.0532    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -3.0182    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -2.3987    5.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.6452    4.5119 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
 15 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 12  5  1  0
 24 14  1  0
 37 30  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  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
 36 60  1  0
 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  C   UNK     0       4.455  -9.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.455  -5.210   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.121  -4.440   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.788  -4.440   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.121  -5.980   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.455 -11.370   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.788 -12.140   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.122 -11.370   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.788 -13.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.455 -14.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.455 -15.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.121 -16.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.121 -18.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.455 -19.070   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.455 -20.610   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.788 -18.300   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.122 -19.070   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.788 -16.760   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.787  -9.830   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.971 -11.136   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.694 -12.495   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.568 -11.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.384 -12.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.923 -12.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.739 -13.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.278 -13.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.001 -12.227   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.540 -12.173   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.185 -10.921   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.908  -9.561   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.646 -10.975   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.122  -9.830   0.000  0.00  0.00           O+0
CONECT    1    2    6   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7   10                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    1   11                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    5   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    1                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0030707
HETATM    1  O1  UNL     1       3.428   1.450  -1.335  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.795   0.452  -0.913  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.490  -0.668  -0.235  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.787  -0.664  -0.049  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.573  -1.696   0.597  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.974  -2.826   1.094  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.724  -3.810   1.709  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.073  -3.722   1.858  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.808  -4.708   2.473  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.686  -2.585   1.360  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.067  -2.484   1.507  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.942  -1.600   0.745  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.433   0.450  -1.110  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.701   1.452  -1.734  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.011   1.052  -3.010  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.826   1.201  -4.130  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.263   1.806  -3.251  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.223   3.235  -2.831  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.535   3.757  -2.701  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.562   4.054  -3.911  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.620   3.816  -4.231  1.00  0.00           O  
HETATM   22  O8  UNL     1      -1.215   5.073  -4.574  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.540   3.514  -1.535  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.286   2.171  -0.834  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.476   1.481  -0.639  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.862   1.117   0.636  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.112   1.427   1.591  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.123   0.385   0.856  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.425   0.074   2.099  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.638  -0.641   2.403  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.534  -1.041   1.467  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.701  -1.734   1.825  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.965  -2.024   3.140  1.00  0.00           C  
HETATM   34  O11 UNL     1      -8.117  -2.712   3.523  1.00  0.00           O  
HETATM   35  C24 UNL     1      -6.054  -1.617   4.083  1.00  0.00           C  
HETATM   36  O12 UNL     1      -6.307  -1.904   5.434  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.920  -0.942   3.729  1.00  0.00           C  
HETATM   38  H1  UNL     1       2.930  -1.515   0.119  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.323   0.221  -0.425  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.914  -3.003   1.033  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.227  -4.704   2.100  1.00  0.00           H  
HETATM   42  H5  UNL     1       7.407  -5.536   2.842  1.00  0.00           H  
HETATM   43  H6  UNL     1       9.597  -1.691   1.174  1.00  0.00           H  
HETATM   44  H7  UNL     1       7.429  -0.707   0.355  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.452   2.244  -2.035  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.269  -0.044  -2.995  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.268   1.015  -4.924  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.436   1.810  -4.368  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.159   1.262  -2.858  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.084   3.163  -2.120  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.844   4.896  -5.357  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.479   3.916  -1.750  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.102   4.199  -0.872  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.213   2.332   0.137  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.712   0.151   0.005  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.759   0.357   2.903  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.374  -0.838   0.411  1.00  0.00           H  
HETATM   58  H21 UNL     1      -7.415  -2.053   1.084  1.00  0.00           H  
HETATM   59  H22 UNL     1      -8.796  -3.018   2.845  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.134  -2.399   5.719  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.238  -0.645   4.512  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   24   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   19   20   23
CONECT   19   50
CONECT   20   21   21   22
CONECT   22   51
CONECT   23   24   52   53
CONECT   24   25   54
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   55
CONECT   29   30   56
CONECT   30   31   31   37
CONECT   31   32   57
CONECT   32   33   33   58
CONECT   33   34   35
CONECT   34   59
CONECT   35   36   37   37
CONECT   36   60
CONECT   37   61
END

HMDB0030707
     RDKit          3D
4,5-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.4278    1.4496   -1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4516   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.6676   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.6636   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.6956    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.8257    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -3.8100    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -3.7222    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -4.7081    2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -2.5847    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   -2.4836    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.5999    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.4496   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.4525   -1.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0114    1.0518   -3.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8264    1.2005   -4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    1.8061   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    3.2354   -2.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5347    3.7570   -2.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    4.0538   -3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    3.8158   -4.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    5.0731   -4.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5140   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    2.1709   -0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4757    1.4811   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.1172    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.4268    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.3848    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.0740    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -0.6410    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -1.0411    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.7340    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -2.0245    3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1173   -2.7120    3.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.6165    4.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -1.9044    5.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -0.9422    3.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.5152    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    0.2209   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -3.0031    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -4.7037    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -5.5362    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968   -1.6911    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.7071    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    2.2445   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0440   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    1.0151   -4.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.8095   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.2619   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    3.1633   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    4.8961   -5.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    3.9156   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    4.1992   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    2.3316    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.1506    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    0.3566    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.8380    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152   -2.0532    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -3.0182    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -2.3987    5.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.6452    4.5119 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
 15 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 12  5  1  0
 24 14  1  0
 37 30  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  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Di-O-caffeoylquinate	Generator
Methyl 3,5-di-O-caffeoyl quinate	MeSH
3,4-Di-O-caffeoylquinic acid	MeSH
3,4-Dicaffeoylquinic acid	MeSH
Isochlorogenic acid b	MeSH
3,4-DICQA	MeSH
Methyl-3,5-di-O-caffeoylquinate	MeSH
4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid	HMDB
4,5-DCQA	HMDB
4,5-Dicaffeoylquinic acid	HMDB
Isochlorogenic acid c	HMDB
(1R,3R,4S,5R)-3,4-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

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

Traditional Name

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

CAS Registry Number

57378-72-0

SMILES

O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[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(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

InChI Key

UFCLZKMFXSILNL-RVXRWRFUSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17766198)

Cellular substructure

Extracellular (HMDB: HMDB0030707)
Cytoplasm (HMDB: HMDB0030707)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030707)

Source

Endogenous

Endogenous (HMDB: HMDB0030707)

Plant

Plant (HMDB: HMDB0030707)
Coffea (HMDB: HMDB0030707)

Exogenous

Food

Food (HMDB: HMDB0030707)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)

Leaf vegetable

Lettuce (FooDB: FOOD00095)

Root vegetable

Carrot (FooDB: FOOD00245)

Vegetables (HMDB: HMDB0030707)

Coffee and coffee product

Coffee

Coffee product

Coffee products (HMDB: HMDB0030707)

Coffee and coffee products (FooDB: FOOD00861)

Tea

Tea products (HMDB: HMDB0030707)

Fruit

Fruits (HMDB: HMDB0030707)

Pome

Pear (FooDB: FOOD00152)
Yali pear (FooDB: FOOD00899)

Exogenous (HMDB: HMDB0030707)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 °C	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)	3.31	ChemAxon
pKa (Strongest Basic)	-3.2	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	49.94 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]+	206.398	30932474
DeepCCS	[M-H]-	204.503	30932474
DeepCCS	[M-2H]-	237.741	30932474
DeepCCS	[M+Na]+	212.128	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.5	32859911
AllCCS	[M+Na]+	216.9	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Di-O-caffeoylquinic acid	O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	7883.8	Standard polar	33892256
4,5-Di-O-caffeoylquinic acid	O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	4470.9	Standard non polar	33892256
4,5-Di-O-caffeoylquinic acid	O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	4988.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4900.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4883.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4816.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4813.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4816.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4813.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4804.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4827.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #10	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4740.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #11	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4746.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4599.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4664.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4668.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4763.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4616.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4668.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4670.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4599.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4716.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4764.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4616.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4746.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4753.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4746.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4753.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4747.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4740.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4747.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4650.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4577.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4589.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4696.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4589.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4595.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4697.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4540.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4551.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4540.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4551.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4635.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4569.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4584.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4684.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #23	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4584.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4594.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4684.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4475.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4489.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4536.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4601.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #3	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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4644.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4601.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4609.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4488.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4503.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4609.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4537.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4635.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4644.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4503.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4515.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4503.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TMS,isomer #9	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4515.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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[Si](C)(C)C)C(O)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4458.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4604.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #11	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[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4477.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #12	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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4406.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #13	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4412.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4411.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #15	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4413.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #16	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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4477.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4553.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4553.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4555.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,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)C(O[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4460.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4555.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4510.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4429.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4437.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4438.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4443.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4510.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4552.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #28	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4552.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #29	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4559.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4458.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4559.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4449.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4448.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4459.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4580.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4459.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #4	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4460.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4513.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #6	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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4519.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4604.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4519.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,4TMS,isomer #9	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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4522.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4447.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #10	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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4502.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #11	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[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4401.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #12	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[Si](C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4401.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #13	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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4401.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4400.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4547.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4428.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4430.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4427.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4430.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4383.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4553.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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[Si](C)(C)C)C(O)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4384.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #4	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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4384.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #5	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4385.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #6	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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4447.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,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](O[Si](C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4503.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4503.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4502.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5111.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5119.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5065.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5066.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5066.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5066.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5079.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5248.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #10	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5174.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #11	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5181.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5124.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5177.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5187.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5207.7	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5133.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5187.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5189.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5124.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5180.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5207.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5133.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5175.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5182.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5176.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5182.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5228.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5174.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5181.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #1	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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5300.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5296.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5302.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #12	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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5296.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5302.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5310.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5297.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5246.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5249.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5246.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5249.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #2	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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	5273.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5309.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5307.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5315.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #23	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5307.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5307.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #25	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5315.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5249.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5255.3	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[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	5234.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5307.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #3	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](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	5279.8	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #30	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](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5307.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5311.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5255.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5261.0	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5311.6	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[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)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5234.4	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5273.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5279.9	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #6	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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5198.2	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic 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[Si](C)(C)C(C)(C)C)=C2)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5203.5	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,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](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5198.1	Semi standard non polar	33892256
4,5-Di-O-caffeoylquinic acid,3TBDMS,isomer #9	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](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5203.6	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 - 4,5-Di-O-caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3389700000-7dcc3b1e654e56b19d20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Di-O-caffeoylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03ea-3911516000-d9bd68d1a51a6b546dd4	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 - 4,5-Di-O-caffeoylquinic acid , negative-QTOF	splash10-0g73-0902010000-11f6f7fbb3b572bd769a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid , positive-QTOF	splash10-03di-0900000000-50993e3c8828bf603233	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid , positive-QTOF	splash10-03di-0900000000-104e706220fc04250af0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0002090000-b472c8ddd10824f1d990	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Positive-QTOF	splash10-03di-0920000000-b0b8e436b6fb5d980895	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Positive-QTOF	splash10-03di-0906410000-90e978928c9b1442e515	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0922300000-fc8396e636117100c450	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Negative-QTOF	splash10-00g3-0900000000-03c7d39838b9afe8eade	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Negative-QTOF	splash10-0v6r-0917040000-8d2f186578e2e1bffabc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Positive-QTOF	splash10-02tj-0519740000-b04a785b68fb9d08aa90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Positive-QTOF	splash10-08g0-0809300000-2e08acb59c4f6e3ce1cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Positive-QTOF	splash10-0706-0923100000-7e4a6c1a9bba7e4e3fba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Negative-QTOF	splash10-0gi0-0408960000-3a7fa77d468d42c82839	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Negative-QTOF	splash10-0pkc-0639400000-050fab9868fda476be78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Negative-QTOF	splash10-06vi-0925000000-16885448c5705d89b725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Positive-QTOF	splash10-03di-0900000000-ebf2d34d44c137ef516e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-ea9988b0f6e7059ddd4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Positive-QTOF	splash10-044s-2900100000-714238e9a42dbb25a321	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0200090000-8775d8353995e6be8248	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 20V, Negative-QTOF	splash10-0f79-0809020000-ae55bb86009e4c612f88	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Di-O-caffeoylquinic acid 40V, Negative-QTOF	splash10-000i-0901100000-2d1ed565ddf2cb11c6eb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 520	17766198	details

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

FDB002629

KNApSAcK ID

C00034768

Chemspider ID

4976335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6474309

PDB ID

Not Available

ChEBI ID

390480

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

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

Showing metabocard for 4,5-Di-O-caffeoylquinic acid (HMDB0030707)

MOL for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

3D MOL for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

3D SDF for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

3D-SDF for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

PDB for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

3D PDB for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

SMILES for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

INCHI for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

Structure for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

3D Structure for HMDB0030707 (4,5-Di-O-caffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra