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 22:20:10 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037092

Secondary Accession Numbers

HMDB37092

Metabolite Identification

Common Name

3-Caffeoyl-4-feruloylquinic acid

Description

3-Caffeoyl-4-feruloylquinic acid 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-Caffeoyl-4-feruloylquinic acid has been detected, but not quantified in, citrus. This could make 3-caffeoyl-4-feruloylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Caffeoyl-4-feruloylquinic acid.

Structure

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

  Mrv0541 05061309342D          

 38 40  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -5.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36  1  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0037092
     RDKit          3D
3-Caffeoyl-4-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9672    4.1142    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    2.7662    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.6994    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    1.8708    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.7940    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.1971    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.6895    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4188    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.0450    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.9357    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.9934    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.2027    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.5820    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -4.3441   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -4.0229   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -4.0398   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -5.0717   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -5.2793   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -5.8744   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.6959   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.6466   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.3422   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.5924   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.0836   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.9207   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    2.8698   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.8469   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    3.6426   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    3.8105   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    3.2054    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    3.3669    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    2.4254    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.7789    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.2650    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.4611    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.6244    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.4083    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    0.2129   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    4.7666   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    4.4726    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    4.3625    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.8957    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    2.0717    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.1321    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.3458   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.0070    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.4991    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -5.2124    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -4.5867   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -4.2220    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -6.7918   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -2.5257   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -2.8550   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.8100   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.1594   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    3.8463   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    4.1579   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    4.4213   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    3.9537    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.8995    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    1.6896    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.3160    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.6519    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    1.0140   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 21 11  1  0
 34 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

  Mrv0541 05061309342D          

 38 40  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -5.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36  1  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037092

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5-

> <INCHI_KEY>
RKAYMOSEFYVEJU-XEQVNJCQSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69386195420026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3041243726666663

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122514544688556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.310916931495464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
131.24649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037092
     RDKit          3D
3-Caffeoyl-4-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9672    4.1142    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    2.7662    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.6994    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    1.8708    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.7940    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.1971    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.6895    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4188    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.0450    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.9357    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.9934    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.2027    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.5820    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -4.3441   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -4.0229   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -4.0398   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -5.0717   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -5.2793   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -5.8744   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.6959   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.6466   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.3422   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.5924   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.0836   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.9207   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    2.8698   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.8469   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    3.6426   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    3.8105   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    3.2054    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    3.3669    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    2.4254    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.7789    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.2650    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.4611    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.6244    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.4083    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    0.2129   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    4.7666   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    4.4726    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    4.3625    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.8957    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    2.0717    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.1321    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.3458   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.0070    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.4991    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -5.2124    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -4.5867   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -4.2220    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -6.7918   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -2.5257   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -2.8550   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.8100   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.1594   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    3.8463   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    4.1579   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    4.4213   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    3.9537    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.8995    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    1.6896    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.3160    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.6519    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    1.0140   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 21 11  1  0
 34 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.185  -8.236   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.646  -8.182   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.908  -9.596   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.462  -6.984   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2    6   14                                                       
CONECT    3    7   15                                                       
CONECT    4    8   14                                                       
CONECT    5    9   15                                                       
CONECT    6    2   16                                                       
CONECT    7    3   17                                                       
CONECT    8    4   22                                                       
CONECT    9    5   23                                                       
CONECT   10   14   18                                                       
CONECT   11   15   20                                                       
CONECT   12   19   26                                                       
CONECT   13   21   26                                                       
CONECT   14    2    4   10                                                  
CONECT   15    3    5   11                                                  
CONECT   16    6   18   27                                                  
CONECT   17    7   20   28                                                  
CONECT   18   10   16   29                                                  
CONECT   19   12   24   30                                                  
CONECT   20   11   17   36                                                  
CONECT   21   13   24   37                                                  
CONECT   22    8   31   37                                                  
CONECT   23    9   32   38                                                  
CONECT   24   19   21   38                                                  
CONECT   25   26   33   34                                                  
CONECT   26   12   13   25   35                                             
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36    1   20                                                       
CONECT   37   21   22                                                       
CONECT   38   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0037092
HETATM    1  C1  UNL     1       6.967   4.114   0.210  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.286   2.766   0.060  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.451   1.699   0.391  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.203   1.871   0.911  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.339   0.794   1.253  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.120   1.197   1.895  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.946   0.690   1.774  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.629  -0.419   0.909  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.338  -1.045   0.112  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.294  -0.936   0.915  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.113  -1.993   0.124  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.598  -3.203   0.898  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.262  -3.582   1.902  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.670  -4.344  -0.106  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.569  -4.023  -1.278  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.892  -4.040  -0.918  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.337  -5.072  -2.303  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.208  -5.279  -2.816  1.00  0.00           O  
HETATM   19  O7  UNL     1      -2.379  -5.874  -2.737  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.177  -2.696  -1.941  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.214  -1.647  -0.852  1.00  0.00           C  
HETATM   22  O8  UNL     1      -1.171  -0.342  -1.307  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.229   0.592  -1.068  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.141   0.084  -0.427  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.102   1.921  -1.573  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.940   2.870  -1.388  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.158   2.847  -0.642  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.194   3.643  -1.165  1.00  0.00           C  
HETATM   29  C20 UNL     1      -6.381   3.810  -0.512  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.632   3.205   0.704  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.837   3.367   1.377  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.639   2.425   1.239  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.818   1.779   2.469  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.423   2.265   0.555  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.800  -0.461   1.048  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.085  -0.624   0.512  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.909   0.408   0.183  1.00  0.00           C  
HETATM   38  O12 UNL     1       8.190   0.213  -0.352  1.00  0.00           O  
HETATM   39  H1  UNL     1       7.547   4.767  -0.503  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.257   4.473   1.235  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.894   4.362   0.091  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.878   2.896   1.060  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.179   2.072   2.609  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.087   1.132   2.384  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.746  -2.346  -0.483  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.625  -3.007   1.247  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.196  -3.499   1.602  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.085  -5.212   0.403  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.356  -4.587  -0.427  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.051  -4.222   0.042  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.519  -6.792  -2.301  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.907  -2.526  -2.737  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.156  -2.855  -2.338  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.166  -1.810  -0.305  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.201   2.159  -2.179  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.658   3.846  -1.886  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.081   4.158  -2.121  1.00  0.00           H  
HETATM   58  H20 UNL     1      -7.194   4.421  -0.903  1.00  0.00           H  
HETATM   59  H21 UNL     1      -8.541   3.954   0.942  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.684   1.899   2.946  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.666   1.690   1.111  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.237  -1.316   1.353  1.00  0.00           H  
HETATM   63  H25 UNL     1       6.400  -1.652   0.367  1.00  0.00           H  
HETATM   64  H26 UNL     1       8.763   1.014  -0.579  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   45
CONECT   12   13   14   46
CONECT   13   47
CONECT   14   15   48   49
CONECT   15   16   17   20
CONECT   16   50
CONECT   17   18   18   19
CONECT   19   51
CONECT   20   21   52   53
CONECT   21   22   54
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   55
CONECT   26   27   56
CONECT   27   28   28   34
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31   32
CONECT   31   59
CONECT   32   33   34   34
CONECT   33   60
CONECT   34   61
CONECT   35   36   62
CONECT   36   37   37   63
CONECT   37   38
CONECT   38   64
END

HMDB0037092
     RDKit          3D
3-Caffeoyl-4-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9672    4.1142    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    2.7662    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.6994    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    1.8708    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.7940    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.1971    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.6895    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4188    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.0450    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.9357    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.9934    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.2027    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.5820    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -4.3441   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -4.0229   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -4.0398   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -5.0717   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -5.2793   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -5.8744   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -2.6959   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.6466   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.3422   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.5924   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.0836   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.9207   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    2.8698   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.8469   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    3.6426   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    3.8105   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    3.2054    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370    3.3669    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    2.4254    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.7789    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.2650    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.4611    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.6244    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.4083    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    0.2129   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    4.7666   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    4.4726    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    4.3625    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.8957    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    2.0717    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.1321    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.3458   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.0070    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.4991    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -5.2124    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -4.5867   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -4.2220    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -6.7918   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -2.5257   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -2.8550   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.8100   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.1594   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    3.8463   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    4.1579   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    4.4213   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    3.9537    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.8995    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    1.6896    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.3160    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.6519    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    1.0140   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 21 11  1  0
 34 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Caffeoyl-4-feruloylquinate	Generator
3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate	HMDB

Chemical Formula

C₂₆H₂₆O₁₂

Average Molecular Weight

530.4774

Monoisotopic Molecular Weight

530.142426296

IUPAC Name

3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

Traditional Name

3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

CAS Registry Number

125132-81-2

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1

InChI Identifier

InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5-

InChI Key

RKAYMOSEFYVEJU-XEQVNJCQSA-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
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Fatty acyl
Benzenoid
Alpha-hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037092)
Cell membrane (HMDB: HMDB0037092)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037092)

Source

Exogenous

Exogenous (HMDB: HMDB0037092)

Food

Food (HMDB: HMDB0037092)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037092)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037092)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.3	ChemAxon
logS	-3.9	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	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.25 m³·mol⁻¹	ChemAxon
Polarizability	50.69 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]+	216.003	30932474
DeepCCS	[M-H]-	213.608	30932474
DeepCCS	[M-2H]-	246.717	30932474
DeepCCS	[M+Na]+	221.916	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	221.7	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Caffeoyl-4-feruloylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1	7886.4	Standard polar	33892256
3-Caffeoyl-4-feruloylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1	4513.2	Standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1	4878.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C	4964.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4955.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	4924.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4917.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4924.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	4863.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4886.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	4729.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4743.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4753.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4646.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4793.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4636.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C	4849.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C	4773.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C	4802.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4805.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4776.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4781.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4837.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4722.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4661.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4691.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4653.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4614.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4508.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4621.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4517.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #16	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4604.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #17	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4509.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #18	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4522.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #19	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4652.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4667.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #20	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4558.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4758.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4641.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C	4668.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C	4654.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4666.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C	4559.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4568.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4592.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4521.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O	4555.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4451.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4429.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4443.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4485.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4563.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4451.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4565.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4456.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4544.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C	4479.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4488.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,4TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4622.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4521.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4417.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4384.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4390.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	4451.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,5TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC2O[Si](C)(C)C)=CC=C1O	4395.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5226.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5220.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	5180.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5192.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	5200.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,1TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	5166.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5376.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O	5246.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	5265.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5271.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5225.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=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	5321.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	5218.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5339.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5307.0	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5337.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5333.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5314.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5318.2	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5316.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,2TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5250.1	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5412.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=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[Si](C)(C)C(C)(C)C	5419.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #11	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5387.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #12	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5373.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #13	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5286.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #14	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5370.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #15	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5293.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #16	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5321.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #17	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	5281.9	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #18	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5283.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #19	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=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	5369.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CC(O)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5407.8	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #20	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=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	5292.4	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5431.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2C(OC(=O)/C=C\C3=CC=C(O)C(O)=C3)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5354.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5372.5	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5396.6	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5390.7	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5321.3	Semi standard non polar	33892256
3-Caffeoyl-4-feruloylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5317.3	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 - 3-Caffeoyl-4-feruloylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3944410000-2bced5b98402b3615c34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0c0a-4550209000-0a4790f869785f17ab3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 10V, Positive-QTOF	splash10-03gr-0907360000-15bcdf4150cdb942ae40	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 20V, Positive-QTOF	splash10-01ti-0904010000-9700ff5822ea2d5209c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 40V, Positive-QTOF	splash10-004l-0901000000-0eff9645ad39fd4641c7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 10V, Negative-QTOF	splash10-004r-0908880000-eab43c5e23e6dc9fac6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 20V, Negative-QTOF	splash10-002o-0915200000-be793f86c5dca8e7e15c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 40V, Negative-QTOF	splash10-004l-0902000000-554f1e381c8368b415fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 10V, Positive-QTOF	splash10-03ei-0801790000-752c1137ab459a2dd817	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 20V, Positive-QTOF	splash10-03ea-0902220000-c57ee279a689d6135470	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 40V, Positive-QTOF	splash10-01pa-0900000000-69c30dbf09e083939d89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 10V, Negative-QTOF	splash10-004i-0101090000-3b8a1f1eaeddb9266b56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 20V, Negative-QTOF	splash10-004r-0904030000-02892842206ddb74c977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoyl-4-feruloylquinic acid 40V, Negative-QTOF	splash10-001s-0900210000-db1e702eeb450d70ce96	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016082

KNApSAcK ID

C00055232

Chemspider ID

35014368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752147

PDB ID

Not Available

ChEBI ID

Not Available

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 3-Caffeoyl-4-feruloylquinic acid (HMDB0037092)

MOL for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

3D MOL for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

3D SDF for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

3D-SDF for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

PDB for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

3D PDB for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

SMILES for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

INCHI for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

Structure for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

3D Structure for HMDB0037092 (3-Caffeoyl-4-feruloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra