Hmdb loader

Showing metabocard for 3,4-Di-O-caffeoylquinic acid (HMDB0030705)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:32 UTC
Update Date2022-03-07 02:52:39 UTC
HMDB IDHMDB0030705
Secondary Accession Numbers
  • HMDB30705
Metabolite Identification
Common Name3,4-Di-O-caffeoylquinic acid
Description3,4-Di-O-caffeoylquinic acid, also known as methyl 3,5-di-O-caffeoyl quinate or 3,4-dicqa, 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. 3,4-Di-O-caffeoylquinic acid is found, on average, in the highest concentration within a few different foods, such as coffees (Coffea), robusta coffees (Coffea canephora), and arabica coffees (Coffea arabica) and in a lower concentration in potatos (Solanum tuberosum). 3,4-Di-O-caffeoylquinic acid has also been detected, but not quantified in, a few different foods, such as asian pears (Pyrus pyrifolia), coffee and coffee products, and globe artichokes (Cynara scolymus). This could make 3,4-di-O-caffeoylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Di-O-caffeoylquinic acid.
Structure
Data?1563862025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)


  Mrv0541 02241219312D          

 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   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -6.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -8.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -10.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310  -11.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -9.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303  -10.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -9.0016    0.0000 C   0  0  0  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
    5.0528   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -5.9804    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
    4.2278   -5.9804    0.0000 C   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
    3.8153   -6.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
  5 34  1  6  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)

HMDB0030705
     RDKit          3D
3,4-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -2.2583   -1.9140   -2.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2916   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.0139   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.6983    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    1.9847    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    2.5944   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    3.8162   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    4.4733    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    5.7062    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    3.8827    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    4.5786    3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.6720    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.8946   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -3.1369   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1696   -4.1871    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -5.4883    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4214   -6.4369   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -6.0732    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -5.4227    2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -7.3257    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -5.3071   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -4.1908   -0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7872   -3.8080   -2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -2.9872   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -1.7749   -0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.7582    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.9824    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.4750   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.3991    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.6743   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    3.0519   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    4.2635   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    5.1512   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    6.3723   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    4.7884    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    5.6798    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.5603    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.3714   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.2489    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    2.1324   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    4.2661   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    6.1237    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    4.2503    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    2.2496    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.4886   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -3.9100    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -4.3839    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -6.7578    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -7.9554    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -6.2520   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -5.2811   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -4.4711   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.4337   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -2.8959    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.6456   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.1581    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.3857   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    4.5126   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    6.9926   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    5.3985    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    3.2657    1.6212 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  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 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  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
 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
Download

3D SDF for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)


  Mrv0541 02241219312D          

 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   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -6.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -8.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -10.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310  -11.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -9.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303  -10.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -9.0016    0.0000 C   0  0  0  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
    5.0528   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -5.9804    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
    4.2278   -5.9804    0.0000 C   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
    3.8153   -6.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
  5 34  1  6  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030705

> <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-PSEXTPKNSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40222610653511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,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>
3,4-dicaffeoylquinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)

HMDB0030705
     RDKit          3D
3,4-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -2.2583   -1.9140   -2.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2916   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.0139   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.6983    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    1.9847    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    2.5944   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    3.8162   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    4.4733    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    5.7062    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    3.8827    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    4.5786    3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.6720    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.8946   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -3.1369   -0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1696   -4.1871    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -5.4883    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4214   -6.4369   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -6.0732    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -5.4227    2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -7.3257    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -5.3071   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -4.1908   -0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7872   -3.8080   -2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -2.9872   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -1.7749   -0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.7582    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.9824    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.4750   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.3991    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.6743   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    3.0519   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    4.2635   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    5.1512   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    6.3723   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    4.7884    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    5.6798    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.5603    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.3714   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.2489    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    2.1324   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    4.2661   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    6.1237    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    4.2503    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    2.2496    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.4886   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -3.9100    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -4.3839    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -6.7578    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -7.9554    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -6.2520   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -5.2811   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -4.4711   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -3.4337   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -2.8959    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.6456   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.1581    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.3857   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    4.5126   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    6.9926   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    5.3985    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    3.2657    1.6212 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  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 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  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
 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
Download

PDB for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)

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  O   UNK     0       4.455 -11.370   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.149 -12.186   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.789 -11.463   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.202 -13.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.896 -14.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.950 -16.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.644 -16.896   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698 -18.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.058 -19.158   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.111 -20.697   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.364 -18.342   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.723 -19.065   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.310 -16.803   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  C   UNK     0       9.432 -11.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.202 -12.497   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.742 -12.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.512 -13.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.052 -13.831   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.822 -12.497   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362 -12.497   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.052 -11.163   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.822  -9.830   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.512 -11.163   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.787  -9.830   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.892 -11.163   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.122  -9.830   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.122 -12.497   0.000  0.00  0.00           O+0
CONECT    1   36    2    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3                                                            
CONECT   24   25   35                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34    5                                                            
CONECT   35   24   36   37                                                  
CONECT   36    1   35                                                       
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END
Download

3D PDB for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)

COMPND    HMDB0030705
HETATM    1  O1  UNL     1      -2.258  -1.914  -2.183  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.142  -1.292  -1.102  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.807  -0.014  -0.923  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.735   0.698   0.177  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.392   1.985   0.385  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.171   2.594  -0.570  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.793   3.816  -0.367  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.644   4.473   0.832  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.257   5.706   1.069  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.868   3.883   1.806  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.741   4.579   3.005  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.259   2.672   1.587  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.360  -1.895  -0.132  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.718  -3.137  -0.317  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.170  -4.187   0.654  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.471  -5.488   0.292  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.421  -6.437  -0.143  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.231  -6.073   1.444  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.128  -5.423   2.013  1.00  0.00           O  
HETATM   20  O7  UNL     1      -0.092  -7.326   1.898  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.458  -5.307  -0.887  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.428  -4.191  -0.763  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.787  -3.808  -2.078  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.776  -2.987  -0.145  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.243  -1.775  -0.732  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.837  -0.758   0.005  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.940  -0.982   1.255  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.312   0.475  -0.591  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.865   1.399   0.159  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.379   2.674  -0.318  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.337   3.052  -1.630  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.828   4.264  -2.067  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.393   5.151  -1.148  1.00  0.00           C  
HETATM   34  O11 UNL     1       4.883   6.372  -1.616  1.00  0.00           O  
HETATM   35  C24 UNL     1       4.443   4.788   0.178  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.006   5.680   1.077  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.939   3.560   0.577  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.394   0.371  -1.740  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.120   0.249   0.972  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.329   2.132  -1.532  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.393   4.266  -1.126  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.821   6.124   0.347  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.201   4.250   3.789  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.662   2.250   2.376  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.966  -3.489  -1.339  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.816  -3.910   1.672  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.258  -4.384   0.631  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.917  -6.758   0.648  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.546  -7.955   2.384  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.044  -6.252  -0.947  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.153  -5.281  -1.808  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.378  -4.471  -0.263  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.028  -3.434  -2.567  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.999  -2.896   0.946  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.216   0.646  -1.645  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.932   1.158   1.237  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.908   2.386  -2.355  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.768   4.513  -3.132  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.285   6.993  -0.926  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.038   5.399   2.058  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.974   3.266   1.621  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   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   24   52
CONECT   23   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
Download

SMILES for HMDB0030705 (3,4-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
Download

INCHI for HMDB0030705 (3,4-Di-O-caffeoylquinic acid)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Di-O-caffeoylquinateGenerator
3,4-DICQAMeSH
Isochlorogenic acid bMeSH
Methyl 3,5-di-O-caffeoyl quinateMeSH
Methyl-3,5-di-O-caffeoylquinateMeSH
34-Dicaffeoylquinic acidChEMBL, HMDB
Rel-34-dicaffeoylquinic acidChEMBL, HMDB
34-DicaffeoylquinateGenerator, HMDB
Rel-34-dicaffeoylquinateGenerator, HMDB
3,4-Dicaffeoylquinic acidHMDB
4,5-Di-O-caffeoylquinic acid?HMDB
Quinic acid 3,4-di-O-caffeateHMDB
Isochlorogenate bGenerator
3,4-Di-O-caffeoylquinic acidMeSH
3,4-DicaffeoylquinateGenerator
Chemical FormulaC25H24O12
Average Molecular Weight516.4509
Monoisotopic Molecular Weight516.126776232
IUPAC Name(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
Traditional Name3,4-dicaffeoylquinic acid
CAS Registry Number14534-61-3
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 KeyUFCLZKMFXSILNL-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point234 - 238 °CNot Available
Boiling Point810.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility720.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.890 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.05ALOGPS
logP2.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity126.76 m³·mol⁻¹ChemAxon
Polarizability49.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+206.67930932474
DeepCCS[M-H]-204.78330932474
DeepCCS[M-2H]-238.02230932474
DeepCCS[M+Na]+212.37430932474
AllCCS[M+H]+214.932859911
AllCCS[M+H-H2O]+213.332859911
AllCCS[M+NH4]+216.432859911
AllCCS[M+Na]+216.832859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-210.132859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Di-O-caffeoylquinic acidO[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)=O7883.8Standard polar33892256
3,4-Di-O-caffeoylquinic acidO[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)=O4470.9Standard non polar33892256
3,4-Di-O-caffeoylquinic acidO[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)=O4988.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #1C[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)=C14900.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #2C[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)C14883.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #3C[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=C1O4816.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #4C[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=C1O4813.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #5C[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=C1O4816.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #6C[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=C1O4813.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #7C[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)C14804.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #1C[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)=C14827.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #10C[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=C1O4740.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #11C[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=C1O4746.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #12C[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)C14599.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #13C[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)=C2)C=C1O4664.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #14C[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=C1O4668.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #15C[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)C4763.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #16C[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)C14616.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #17C[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=C1O4668.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #18C[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[Si](C)(C)C)=C2)=CC=C1O4670.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #19C[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)C14599.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #2C[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)C14716.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #20C[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)C4764.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #21C[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)C14616.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #3C[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=C1O4746.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #4C[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=C1O4753.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #5C[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=C1O4746.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #6C[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=C1O4753.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #7C[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)C14747.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #8C[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=C1O4740.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #9C[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=C1O4747.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #1C[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)C14650.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #10C[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)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4577.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #11C[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=C1O4589.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #12C[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)C4696.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #13C[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=C1O4589.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #14C[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[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4595.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #15C[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)C4697.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #16C[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)C14540.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #17C[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)C14551.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #18C[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)C14540.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #19C[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)C14551.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #2C[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=C1O4635.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #20C[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)=C2)C=C1O4569.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #21C[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=C1O4584.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #22C[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)C4684.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #23C[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=C1O4584.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #24C[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[Si](C)(C)C)=C2)=CC=C1O4594.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #25C[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)C4684.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #26C[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)C14475.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #27C[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)C14489.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #28C[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)C14536.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #29C[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=C1O4601.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #3C[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=C1O4644.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #30C[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=C1O4601.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #31C[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=C1O4609.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #32C[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)C14488.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #33C[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)C14503.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #34C[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=C1O4609.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #35C[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)C14537.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #4C[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=C1O4635.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #5C[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=C1O4644.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #6C[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)C14503.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #7C[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)C14515.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #8C[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)C14503.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #9C[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)C14515.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #1C[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)C14458.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #10C[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)C4604.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #11C[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)C14477.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #12C[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)C14406.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #13C[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)C14412.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #14C[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)C14411.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #15C[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)C14413.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #16C[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)C14477.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #17C[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=C1O4553.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #18C[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=C1O4553.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #19C[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=C1O4555.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #2C[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)C14460.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #20C[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=C1O4555.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #21C[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)C14510.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #22C[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)C14429.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #23C[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)C14437.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #24C[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)C14438.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #25C[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)C14443.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #26C[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)C14510.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #27C[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=C1O4552.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #28C[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=C1O4552.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #29C[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=C1O4559.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #3C[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)C14458.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #30C[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=C1O4559.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #31C[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)C14449.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #32C[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)C14448.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #33C[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)C14459.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #34C[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[Si](C)(C)C4580.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #35C[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)C14459.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #4C[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)C14460.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #5C[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)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4513.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #6C[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=C1O4519.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #7C[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)C4604.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #8C[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=C1O4519.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #9C[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[Si](C)(C)C)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4522.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #1C[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)C14447.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #10C[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=C1O4502.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #11C[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)C14401.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #12C[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)C14401.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #13C[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)C14401.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #14C[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)C14400.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #15C[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[Si](C)(C)C4547.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #16C[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)C14428.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #17C[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)C14430.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #18C[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)C14427.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #19C[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)C14430.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #2C[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)C14383.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #20C[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[Si](C)(C)C4553.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #21C[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)C14453.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #3C[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)C14384.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #4C[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)C14384.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #5C[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)C14385.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #6C[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)C14447.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #7C[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=C1O4503.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #8C[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=C1O4503.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #9C[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=C1O4502.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #1CC(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)=C15111.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #2CC(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)C15119.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #3CC(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=C1O5065.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #4CC(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=C1O5066.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #5CC(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=C1O5066.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #6CC(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=C1O5066.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #7CC(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)C15079.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #1CC(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)=C15248.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #10CC(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=C1O5174.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #11CC(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=C1O5181.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #12CC(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)C15124.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #13CC(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)=C2)C=C1O5177.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #14CC(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=C1O5187.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #15CC(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)C5207.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #16CC(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)C15133.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #17CC(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=C1O5187.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #18CC(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[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5189.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #19CC(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)C15124.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #2CC(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)C15180.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #20CC(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)C5207.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #21CC(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)C15133.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #3CC(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=C1O5175.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #4CC(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=C1O5182.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #5CC(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=C1O5176.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #6CC(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=C1O5182.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #7CC(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)C15228.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #8CC(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=C1O5174.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #9CC(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=C1O5181.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #1CC(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)C15300.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #10CC(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[Si](C)(C)C(C)(C)C)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O5296.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #11CC(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=C1O5302.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #12CC(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)C5296.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #13CC(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=C1O5302.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #14CC(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[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)=CC=C1O5310.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #15CC(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)C5297.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #16CC(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)C15246.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #17CC(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)C15249.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #18CC(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)C15246.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #19CC(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)C15249.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #2CC(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=C1O5273.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #20CC(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[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O5309.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #21CC(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=C1O5307.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #22CC(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)C5315.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #23CC(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=C1O5307.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #24CC(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[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5307.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #25CC(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)C5315.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #26CC(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)C15249.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #27CC(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)C15255.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #28CC(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)C15234.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #29CC(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=C1O5307.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #3CC(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=C1O5279.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #30CC(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=C1O5307.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #31CC(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=C1O5311.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #32CC(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)C15255.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #33CC(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)C15261.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #34CC(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=C1O5311.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #35CC(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)C15234.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #4CC(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=C1O5273.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #5CC(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=C1O5279.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #6CC(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)C15198.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #7CC(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)C15203.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #8CC(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)C15198.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #9CC(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)C15203.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Di-O-caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3389700000-7dcc3b1e654e56b19d202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Di-O-caffeoylquinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-03ea-3911516000-d9bd68d1a51a6b546dd42017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid LC-ESI-qTof , Positive-QTOFsplash10-03di-0900000000-70307c420de286ff63f62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid LC-ESI-qTof , Negative-QTOFsplash10-0uk9-0809000000-dfca1cb13e0f8d4db4fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , negative-QTOFsplash10-0uk9-0905000000-5e5c2229f9cfab32c5cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , positive-QTOFsplash10-03di-0900000000-b4947fc39d5cbfac96ab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , positive-QTOFsplash10-03di-0900000000-b65d937e99b4ef96e5a52017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Positive-QTOFsplash10-02tj-0519740000-b04a785b68fb9d08aa902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Positive-QTOFsplash10-08g0-0809300000-2e08acb59c4f6e3ce1cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Positive-QTOFsplash10-0706-0923100000-7e4a6c1a9bba7e4e3fba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Negative-QTOFsplash10-0gi0-0408960000-3a7fa77d468d42c828392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Negative-QTOFsplash10-0pkc-0639400000-050fab9868fda476be782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Negative-QTOFsplash10-06vi-0925000000-16885448c5705d89b7252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Negative-QTOFsplash10-014i-0200090000-8775d8353995e6be82482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Negative-QTOFsplash10-0f79-0809020000-ae55bb86009e4c612f882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Negative-QTOFsplash10-000i-0901100000-2d1ed565ddf2cb11c6eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Positive-QTOFsplash10-03di-0900000000-ebf2d34d44c137ef516e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-ea9988b0f6e7059ddd4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Positive-QTOFsplash10-044s-2900100000-714238e9a42dbb25a3212021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 527 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID527
FooDB IDFDB002627
KNApSAcK IDC00002751 C00029480
Chemspider ID4445093
KEGG Compound IDC10468
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281780
PDB IDNot Available
ChEBI ID521395
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .