You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:09 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031745

Secondary Accession Numbers

HMDB31745

Metabolite Identification

Common Name

1,2,4-Trigalloyl-beta-D-glucopyranose

Description

1,2,4-Trigalloyl-beta-D-glucopyranose belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Based on a literature review very few articles have been published on 1,2,4-Trigalloyl-beta-D-glucopyranose.

Structure

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


  Mrv0541 05061306062D          

 45 48  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 17  1  0  0  0  0
 42 27  1  0  0  0  0
 43 22  1  0  0  0  0
 43 24  1  0  0  0  0
 44 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
M  END

HMDB0031745
     RDKit          3D
1,2,4-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
   -3.7305   -0.3115    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.3996    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.5561    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4850    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.7938    1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.8814    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.4985    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -3.5863    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.5071   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8170   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.3141   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.4431   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -0.5701   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6614    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    1.3795    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.6175    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    0.8809    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    1.5782    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.3524   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -0.8863   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.0588   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -0.7769   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.6185   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.0417   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.3651   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.2489   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.7489   -1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.6891   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    4.2929   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    5.6532   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    6.2741    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.4261   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    7.8067   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    5.8444   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    6.6270   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.4737   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.5015    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -2.3670    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -3.4084    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -3.2019    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.5905    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -5.6649    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962   -4.7342    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -5.9581   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.6887    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    0.3722    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -2.6381    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.8665    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.7309    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -4.3662    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.4619   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.0392    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    3.0037    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    2.4811    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -0.3683   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.0177   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.0171   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.9994   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -0.2173   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.6606   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    5.7830    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    8.3924   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    6.1669   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    4.0445   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.4318    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227   -2.3418    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838   -5.5452    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -6.6999   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -3.7957    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 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  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  4  1  0
 36 28  1  0
 45 37  1  0
 21 13  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END


  Mrv0541 05061306062D          

 45 48  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 17  1  0  0  0  0
 42 27  1  0  0  0  0
 43 22  1  0  0  0  0
 43 24  1  0  0  0  0
 44 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031745

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)21(38)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2

> <INCHI_KEY>
QIMAAFXJNKMZMG-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.391826019339646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.103715846118693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.626413530485289

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940545721835

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031745
     RDKit          3D
1,2,4-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
   -3.7305   -0.3115    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.3996    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.5561    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4850    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.7938    1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.8814    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.4985    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -3.5863    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.5071   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8170   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.3141   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.4431   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -0.5701   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6614    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    1.3795    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.6175    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    0.8809    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    1.5782    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.3524   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -0.8863   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.0588   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -0.7769   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.6185   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.0417   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.3651   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.2489   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.7489   -1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.6891   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    4.2929   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    5.6532   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    6.2741    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.4261   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    7.8067   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    5.8444   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    6.6270   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.4737   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.5015    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -2.3670    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -3.4084    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -3.2019    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.5905    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -5.6649    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962   -4.7342    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -5.9581   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.6887    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    0.3722    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -2.6381    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.8665    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.7309    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -4.3662    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.4619   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.0392    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    3.0037    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    2.4811    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -0.3683   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.0177   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.0171   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.9994   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -0.2173   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.6606   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    5.7830    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    8.3924   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    6.1669   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    4.0445   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.4318    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227   -2.3418    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838   -5.5452    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -6.6999   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -3.7957    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 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  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  4  1  0
 36 28  1  0
 45 37  1  0
 21 13  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8   11                                                       
CONECT    2    8   12                                                       
CONECT    3    9   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6   10   16                                                       
CONECT    7   17   28                                                       
CONECT    8    1    2   24                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5    6   26                                                  
CONECT   11    1   18   29                                                  
CONECT   12    2   18   30                                                  
CONECT   13    3   19   31                                                  
CONECT   14    4   19   32                                                  
CONECT   15    5   20   33                                                  
CONECT   16    6   20   34                                                  
CONECT   17    7   22   42                                                  
CONECT   18   11   12   35                                                  
CONECT   19   13   14   36                                                  
CONECT   20   15   16   37                                                  
CONECT   21   22   23   38                                                  
CONECT   22   17   21   43                                                  
CONECT   23   21   27   44                                                  
CONECT   24    8   39   43                                                  
CONECT   25    9   40   44                                                  
CONECT   26   10   41   45                                                  
CONECT   27   23   42   45                                                  
CONECT   28    7                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   17   27                                                       
CONECT   43   22   24                                                       
CONECT   44   23   25                                                       
CONECT   45   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0031745
HETATM    1  O1  UNL     1      -3.730  -0.312   1.699  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.363  -1.400   1.180  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.083  -1.556   0.677  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.187  -0.485   0.747  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.106  -0.794   1.559  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.541  -1.881   0.982  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.522  -2.498   1.924  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.186  -3.586   1.396  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.227  -1.507  -0.308  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.447  -0.817  -0.107  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.681  -1.314  -0.500  1.00  0.00           C  
HETATM   12  O6  UNL     1       3.670  -2.443  -1.062  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.913  -0.570  -0.273  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.909   0.661   0.342  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.074   1.380   0.564  1.00  0.00           C  
HETATM   16  O7  UNL     1       6.009   2.618   1.190  1.00  0.00           O  
HETATM   17  C10 UNL     1       7.297   0.881   0.172  1.00  0.00           C  
HETATM   18  O8  UNL     1       8.482   1.578   0.382  1.00  0.00           O  
HETATM   19  C11 UNL     1       7.316  -0.352  -0.445  1.00  0.00           C  
HETATM   20  O9  UNL     1       8.548  -0.886  -0.856  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.139  -1.059  -0.660  1.00  0.00           C  
HETATM   22  C13 UNL     1       0.319  -0.777  -1.261  1.00  0.00           C  
HETATM   23  O10 UNL     1      -0.115  -1.619  -2.310  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.799  -0.042  -0.635  1.00  0.00           C  
HETATM   25  O11 UNL     1      -0.614   1.365  -0.637  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.440   2.249  -1.315  1.00  0.00           C  
HETATM   27  O12 UNL     1      -2.397   1.749  -1.954  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.240   3.689  -1.309  1.00  0.00           C  
HETATM   29  C17 UNL     1      -0.210   4.293  -0.625  1.00  0.00           C  
HETATM   30  C18 UNL     1      -0.062   5.653  -0.648  1.00  0.00           C  
HETATM   31  O13 UNL     1       0.973   6.274   0.037  1.00  0.00           O  
HETATM   32  C19 UNL     1      -0.944   6.426  -1.356  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.806   7.807  -1.388  1.00  0.00           O  
HETATM   34  C20 UNL     1      -1.993   5.844  -2.054  1.00  0.00           C  
HETATM   35  O15 UNL     1      -2.893   6.627  -2.776  1.00  0.00           O  
HETATM   36  C21 UNL     1      -2.121   4.474  -2.017  1.00  0.00           C  
HETATM   37  C22 UNL     1      -4.286  -2.502   1.108  1.00  0.00           C  
HETATM   38  C23 UNL     1      -5.558  -2.367   1.603  1.00  0.00           C  
HETATM   39  C24 UNL     1      -6.473  -3.408   1.550  1.00  0.00           C  
HETATM   40  O16 UNL     1      -7.742  -3.202   2.069  1.00  0.00           O  
HETATM   41  C25 UNL     1      -6.081  -4.591   0.987  1.00  0.00           C  
HETATM   42  O17 UNL     1      -6.962  -5.665   0.910  1.00  0.00           O  
HETATM   43  C26 UNL     1      -4.796  -4.734   0.485  1.00  0.00           C  
HETATM   44  O18 UNL     1      -4.450  -5.958  -0.077  1.00  0.00           O  
HETATM   45  C27 UNL     1      -3.905  -3.689   0.548  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.695   0.372   1.229  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.232  -2.638   0.739  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.994  -2.867   2.847  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.246  -1.731   2.311  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.565  -4.366   1.472  1.00  0.00           H  
HETATM   51  H6  UNL     1       1.500  -2.462  -0.804  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.926   1.039   0.646  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.122   3.004   1.486  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.501   2.481   0.830  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.400  -0.368  -0.697  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.169  -2.018  -1.142  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.973  -0.017  -1.786  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.991  -1.999  -2.015  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.716  -0.217  -1.275  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.481   3.661  -0.069  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.665   5.783   0.581  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.442   8.392  -1.900  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.640   6.167  -3.272  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.943   4.045  -2.567  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.868  -1.432   2.048  1.00  0.00           H  
HETATM   66  H21 UNL     1      -8.023  -2.342   2.477  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.884  -5.545   1.277  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.108  -6.700  -0.112  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.896  -3.796   0.156  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   24   46
CONECT    5    6
CONECT    6    7    9   47
CONECT    7    8   48   49
CONECT    8   50
CONECT    9   10   22   51
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   52
CONECT   15   16   17   17
CONECT   16   53
CONECT   17   18   19
CONECT   18   54
CONECT   19   20   21   21
CONECT   20   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   36
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   34
CONECT   33   62
CONECT   34   35   36   36
CONECT   35   63
CONECT   36   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0031745
     RDKit          3D
1,2,4-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
   -3.7305   -0.3115    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.3996    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.5561    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4850    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.7938    1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.8814    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.4985    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -3.5863    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.5071   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8170   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.3141   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.4431   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -0.5701   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6614    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    1.3795    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.6175    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    0.8809    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    1.5782    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.3524   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -0.8863   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.0588   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -0.7769   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.6185   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.0417   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.3651   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.2489   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.7489   -1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.6891   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    4.2929   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    5.6532   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    6.2741    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.4261   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    7.8067   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    5.8444   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    6.6270   -2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.4737   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.5015    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -2.3670    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -3.4084    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -3.2019    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.5905    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -5.6649    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962   -4.7342    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -5.9581   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.6887    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    0.3722    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -2.6381    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.8665    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.7309    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -4.3662    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.4619   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.0392    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    3.0037    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    2.4811    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -0.3683   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.0177   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -0.0171   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.9994   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -0.2173   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.6606   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    5.7830    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    8.3924   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    6.1669   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    4.0445   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.4318    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227   -2.3418    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838   -5.5452    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -6.6999   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -3.7957    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 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  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  4  1  0
 36 28  1  0
 45 37  1  0
 21 13  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4-Trigalloyl-b-D-glucopyranose	Generator
1,2,4-Trigalloyl-β-D-glucopyranose	Generator
4-Hydroxy-2-(hydroxymethyl)-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₇H₂₄O₁₈

Average Molecular Weight

636.4687

Monoisotopic Molecular Weight

636.096263964

IUPAC Name

4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)21(38)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2

InChI Key

QIMAAFXJNKMZMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031745)
Cytoplasm (HMDB: HMDB0031745)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031745)

Source

Endogenous

Endogenous (HMDB: HMDB0031745)

Plant

Plant (HMDB: HMDB0031745)

Exogenous

Food

Food (HMDB: HMDB0031745)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.24 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.22 m³·mol⁻¹	ChemAxon
Polarizability	59.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.078	31661259
DarkChem	[M-H]-	232.111	31661259
DeepCCS	[M+H]+	234.858	30932474
DeepCCS	[M-H]-	233.034	30932474
DeepCCS	[M-2H]-	266.276	30932474
DeepCCS	[M+Na]+	240.464	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	230.1	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.3	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4-Trigalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7209.0	Standard polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5308.5	Standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5916.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5990.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5953.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5891.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5953.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5891.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #6	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5956.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5953.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5891.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5866.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5769.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5698.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5665.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5735.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5665.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5665.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5603.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5750.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5665.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5603.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5837.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5697.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5665.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5768.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5734.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5663.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5665.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5602.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5749.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5768.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5749.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5865.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5734.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5663.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5835.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5939.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5865.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5835.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5698.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5666.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5691.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5715.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5620.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5576.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5690.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5642.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5731.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5647.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5618.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5714.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5618.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5644.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5575.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5731.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5714.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5691.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5642.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5520.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5469.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5543.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5450.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5391.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5648.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5521.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5471.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5515.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5391.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5315.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5482.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5436.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5543.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5515.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5587.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5619.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5534.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5520.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5470.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5521.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5471.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5482.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5436.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5527.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5391.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5314.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5734.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5515.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5482.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5436.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5473.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5314.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5280.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5515.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5473.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5482.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5436.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5648.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5519.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5469.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5543.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5519.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5469.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5514.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5481.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5434.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5587.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5533.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5619.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5526.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5514.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5481.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5434.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #74	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5473.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5587.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5533.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5527.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5619.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5576.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6219.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6113.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6111.1	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6113.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6110.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6211.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6112.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6110.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6244.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6200.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6118.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6092.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6161.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6100.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6092.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6065.6	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6177.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6092.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6065.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6213.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	6117.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6091.9	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6199.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6160.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6098.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6092.4	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C=C1O	6065.2	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6176.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6199.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6176.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6244.0	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6160.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6098.7	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6212.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6396.8	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6244.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6212.5	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6118.3	Semi standard non polar	33892256
1,2,4-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6092.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1231900000-c86c7a901da0c81a65df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - 1,2,4-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-014r-0520906000-3cad6979f288b415c140	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0gi0-0920703000-e0322d987fc02d05fd65	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-1911110000-da67401ca2c131071cbb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0431908000-7e757ea5a4812c439922	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0952502000-3cb50a25b3381cc42375	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-1900000000-78eac566820d4bd3fe05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0fr2-0640900000-fecfd1195fd373b615a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uds-2900100000-0283553a9c6add2cc874	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0ufr-2940201000-17574e465517a8df54e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-00kr-0112908000-2320ac24e2742796423c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-016s-0921513000-ddca9d336a6902b6f5b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-004i-1900020000-7d63b2e96d64d00b849a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008414

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15596071

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,3-dihydroxy-5-({[4-hydroxy-2-(hydroxymethyl)-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,6-dihydroxy-4-({[4-hydroxy-2-(hydroxymethyl)-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,3-dihydroxy-5-({[4-hydroxy-6-(hydroxymethyl)-2,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,6-dihydroxy-4-({[4-hydroxy-6-(hydroxymethyl)-2,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,3-dihydroxy-5-({[4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 6-[2,6-dihydroxy-4-({[4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

1,2,4-Trigalloyl-beta-D-glucopyranose → 1,2-Digalloyl-beta-D-glucopyranose	details
1,2,4-Trigalloyl-beta-D-glucopyranose → 4,6-dihydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate	details
1,2,4,6-Tetragalloyl-beta-D-glucopyranose → 1,2,4-Trigalloyl-beta-D-glucopyranose	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

1,2,4-Trigalloyl-beta-D-glucopyranose → [2,6-dihydroxy-4-({[4-hydroxy-2-(hydroxymethyl)-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → [2,6-dihydroxy-4-({[4-hydroxy-6-(hydroxymethyl)-2,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid	details
1,2,4-Trigalloyl-beta-D-glucopyranose → [2,6-dihydroxy-4-({[4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid	details

Showing metabocard for 1,2,4-Trigalloyl-beta-D-glucopyranose (HMDB0031745)

MOL for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

3D MOL for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

3D SDF for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

PDB for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

3D PDB for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

SMILES for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

INCHI for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

Structure for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

3D Structure for HMDB0031745 (1,2,4-Trigalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions