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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:15 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039184

Secondary Accession Numbers

HMDB39184

Metabolite Identification

Common Name

Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside

Description

Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, several different foods, such as herbal tea, red tea, green tea, black tea, and teas (Camellia sinensis). This could make methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061310552D          

 46 49  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
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 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42  1  1  0  0  0  0
 42 28  1  0  0  0  0
 43  8  1  0  0  0  0
 43 25  1  0  0  0  0
 44 18  1  0  0  0  0
 44 28  1  0  0  0  0
 45 23  1  0  0  0  0
 45 26  1  0  0  0  0
 46 24  1  0  0  0  0
 46 27  1  0  0  0  0
M  END

HMDB0039184
     RDKit          3D
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    0.3774   -3.1749    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -1.9727   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -2.0268   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.9051   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.6706   -2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.4223   -3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -0.4951   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.2973   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.0540   -3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.3646   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.1649   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -0.2172    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -0.0071   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -0.4810    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.5372    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.6897    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.9500    2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.6237    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4514   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.4066   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.3382   -1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1766   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.2811   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.5614   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    3.1449    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    4.2455   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    5.0702    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    6.1777    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    4.8192    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    5.6583    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7226    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.4916    3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    2.9099    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.0940   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.2388   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.7875   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -2.1472   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -1.9649    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.5139   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -2.6939    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -3.2435    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -2.3071    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407   -2.4711    3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7537    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -1.3834    3.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.5756    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -3.3815    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -3.9917   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -3.1625    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -3.0640   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.5631   -3.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.5940   -3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.1437   -4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    0.0432   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    0.1833   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -0.3940    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.0982    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.7805    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.4168   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.7939   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.6896   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    4.4519   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    6.7780    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    5.4824    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.7191    3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.0640    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4814   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -2.8401   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8403   -3.5610   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7561   -2.8725    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.9717    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.1361    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
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 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 21 34  1  0
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 40 42  2  0
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 44 45  1  0
 44 46  2  0
 34  3  1  0
 46 38  1  0
 18 10  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 39 68  1  0
 41 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END


  Mrv0541 05061310552D          

 46 49  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 24  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42  1  1  0  0  0  0
 42 28  1  0  0  0  0
 43  8  1  0  0  0  0
 43 25  1  0  0  0  0
 44 18  1  0  0  0  0
 44 28  1  0  0  0  0
 45 23  1  0  0  0  0
 45 26  1  0  0  0  0
 46 24  1  0  0  0  0
 46 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039184

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3

> <INCHI_KEY>
ITRFLIAWJCCQTF-UHFFFAOYSA-N

> <FORMULA>
C28H26O18

> <MOLECULAR_WEIGHT>
650.4952

> <EXACT_MASS>
650.111914028

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.131671847940794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.464398936666666

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112138310671897

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.63499761053947

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902248574216

> <JCHEM_POLAR_SURFACE_AREA>
299.66

> <JCHEM_REFRACTIVITY>
147.9687

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039184
     RDKit          3D
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    0.3774   -3.1749    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -1.9727   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -2.0268   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.9051   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.6706   -2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.4223   -3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -0.4951   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.2973   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.0540   -3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.3646   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.1649   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -0.2172    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -0.0071   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -0.4810    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.5372    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.6897    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.9500    2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.6237    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4514   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.4066   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.3382   -1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1766   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.2811   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.5614   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    3.1449    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    4.2455   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    5.0702    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    6.1777    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    4.8192    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    5.6583    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7226    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.4916    3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    2.9099    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.0940   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.2388   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.7875   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -2.1472   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -1.9649    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.5139   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -2.6939    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -3.2435    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -2.3071    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407   -2.4711    3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7537    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -1.3834    3.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.5756    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -3.3815    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -3.9917   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -3.1625    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -3.0640   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.5631   -3.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.5940   -3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.1437   -4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    0.0432   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    0.1833   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -0.3940    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.0982    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.7805    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.4168   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.7939   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.6896   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    4.4519   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    6.7780    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    5.4824    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.7191    3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.0640    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4814   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -2.8401   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8403   -3.5610   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7561   -2.8725    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.9717    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.1361    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 34  3  1  0
 46 38  1  0
 18 10  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 39 68  1  0
 41 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  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     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2    9   12                                                       
CONECT    3    9   13                                                       
CONECT    4   10   14                                                       
CONECT    5   10   15                                                       
CONECT    6   11   16                                                       
CONECT    7   11   17                                                       
CONECT    8   18   43                                                       
CONECT    9    2    3   25                                                  
CONECT   10    4    5   26                                                  
CONECT   11    6    7   27                                                  
CONECT   12    2   19   29                                                  
CONECT   13    3   19   30                                                  
CONECT   14    4   20   31                                                  
CONECT   15    5   20   32                                                  
CONECT   16    6   21   33                                                  
CONECT   17    7   21   34                                                  
CONECT   18    8   22   44                                                  
CONECT   19   12   13   35                                                  
CONECT   20   14   15   36                                                  
CONECT   21   16   17   37                                                  
CONECT   22   18   23   38                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23   28   46                                                  
CONECT   25    9   39   43                                                  
CONECT   26   10   40   45                                                  
CONECT   27   11   41   46                                                  
CONECT   28   24   42   44                                                  
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42    1   28                                                       
CONECT   43    8   25                                                       
CONECT   44   18   28                                                       
CONECT   45   23   26                                                       
CONECT   46   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0039184
HETATM    1  C1  UNL     1       0.377  -3.175   0.472  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.609  -1.973  -0.194  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.184  -2.027  -1.516  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.228  -1.905  -2.389  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.421  -0.671  -2.942  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.881  -0.422  -3.253  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.671  -0.495  -2.063  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.041  -0.297  -2.126  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.576  -0.054  -3.241  1.00  0.00           O  
HETATM   10  C6  UNL     1       5.880  -0.365  -0.928  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.238  -0.165  -1.021  1.00  0.00           C  
HETATM   12  C8  UNL     1       8.067  -0.217   0.071  1.00  0.00           C  
HETATM   13  O5  UNL     1       9.432  -0.007  -0.085  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.498  -0.481   1.296  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.325  -0.537   2.412  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.144  -0.690   1.453  1.00  0.00           C  
HETATM   17  O7  UNL     1       5.602  -0.950   2.680  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.354  -0.624   0.306  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.950   0.451  -2.050  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.561   0.407  -0.797  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.557   0.338  -1.959  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.980   1.177  -0.899  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.774   2.281  -1.070  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.145   2.561  -2.238  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.210   3.145   0.024  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.008   4.245  -0.208  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.427   5.070   0.822  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.235   6.178   0.556  1.00  0.00           O  
HETATM   29  C18 UNL     1      -3.057   4.819   2.124  1.00  0.00           C  
HETATM   30  O12 UNL     1      -3.483   5.658   3.169  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.259   3.723   2.367  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.899   3.492   3.696  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.850   2.910   1.335  1.00  0.00           C  
HETATM   34  C21 UNL     1      -0.973  -1.094  -1.781  1.00  0.00           C  
HETATM   35  O14 UNL     1      -1.864  -1.239  -0.695  1.00  0.00           O  
HETATM   36  C22 UNL     1      -3.122  -1.788  -0.888  1.00  0.00           C  
HETATM   37  O15 UNL     1      -3.429  -2.147  -2.066  1.00  0.00           O  
HETATM   38  C23 UNL     1      -4.083  -1.965   0.179  1.00  0.00           C  
HETATM   39  C24 UNL     1      -5.310  -2.514  -0.078  1.00  0.00           C  
HETATM   40  C25 UNL     1      -6.255  -2.694   0.943  1.00  0.00           C  
HETATM   41  O16 UNL     1      -7.496  -3.244   0.711  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.923  -2.307   2.207  1.00  0.00           C  
HETATM   43  O17 UNL     1      -6.841  -2.471   3.252  1.00  0.00           O  
HETATM   44  C27 UNL     1      -4.690  -1.754   2.473  1.00  0.00           C  
HETATM   45  O18 UNL     1      -4.422  -1.383   3.785  1.00  0.00           O  
HETATM   46  C28 UNL     1      -3.749  -1.576   1.452  1.00  0.00           C  
HETATM   47  H1  UNL     1      -0.723  -3.382   0.451  1.00  0.00           H  
HETATM   48  H2  UNL     1       0.875  -3.992  -0.125  1.00  0.00           H  
HETATM   49  H3  UNL     1       0.720  -3.163   1.509  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.237  -3.064  -1.667  1.00  0.00           H  
HETATM   51  H5  UNL     1       0.875  -0.563  -3.907  1.00  0.00           H  
HETATM   52  H6  UNL     1       2.980   0.594  -3.726  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.205  -1.144  -4.016  1.00  0.00           H  
HETATM   54  H8  UNL     1       7.688   0.043  -1.987  1.00  0.00           H  
HETATM   55  H9  UNL     1       9.812   0.183  -0.997  1.00  0.00           H  
HETATM   56  H10 UNL     1       9.318  -0.394   2.361  1.00  0.00           H  
HETATM   57  H11 UNL     1       4.609  -1.098   2.762  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.291  -0.781   0.382  1.00  0.00           H  
HETATM   59  H13 UNL     1       1.200   1.417  -2.562  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.993   0.794  -0.087  1.00  0.00           H  
HETATM   61  H15 UNL     1      -0.951   0.690  -2.941  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.308   4.452  -1.245  1.00  0.00           H  
HETATM   63  H17 UNL     1      -4.543   6.778   1.282  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.217   5.482   4.124  1.00  0.00           H  
HETATM   65  H19 UNL     1      -1.319   2.719   3.987  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.231   2.064   1.546  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.483  -1.481  -2.685  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.630  -2.840  -1.062  1.00  0.00           H  
HETATM   69  H23 UNL     1      -7.840  -3.561  -0.181  1.00  0.00           H  
HETATM   70  H24 UNL     1      -7.756  -2.873   3.101  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.521  -0.972   4.017  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.808  -1.136   1.741  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4   34   50
CONECT    4    5
CONECT    5    6   19   51
CONECT    6    7   52   53
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   54
CONECT   12   13   14   14
CONECT   13   55
CONECT   14   15   16
CONECT   15   56
CONECT   16   17   18   18
CONECT   17   57
CONECT   18   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   34   61
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   33
CONECT   26   27   62
CONECT   27   28   29   29
CONECT   28   63
CONECT   29   30   31
CONECT   30   64
CONECT   31   32   33   33
CONECT   32   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39   46
CONECT   39   40   68
CONECT   40   41   42   42
CONECT   41   69
CONECT   42   43   44
CONECT   43   70
CONECT   44   45   46   46
CONECT   45   71
CONECT   46   72
END

HMDB0039184
     RDKit          3D
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    0.3774   -3.1749    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -1.9727   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -2.0268   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.9051   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.6706   -2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.4223   -3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -0.4951   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.2973   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.0540   -3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.3646   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.1649   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -0.2172    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -0.0071   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -0.4810    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.5372    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.6897    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.9500    2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.6237    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4514   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.4066   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.3382   -1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1766   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.2811   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.5614   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    3.1449    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    4.2455   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    5.0702    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    6.1777    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    4.8192    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    5.6583    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7226    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.4916    3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    2.9099    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.0940   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.2388   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.7875   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -2.1472   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -1.9649    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.5139   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -2.6939    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -3.2435    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -2.3071    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407   -2.4711    3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7537    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -1.3834    3.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.5756    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -3.3815    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -3.9917   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -3.1625    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -3.0640   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.5631   -3.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.5940   -3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.1437   -4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    0.0432   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    0.1833   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -0.3940    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.0982    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.7805    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.4168   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.7939   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.6896   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    4.4519   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    6.7780    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    5.4824    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.7191    3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.0640    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.4814   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -2.8401   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8403   -3.5610   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7561   -2.8725    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.9717    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.1361    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 34  3  1  0
 46 38  1  0
 18 10  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 11 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 39 68  1  0
 41 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2,3,6-tri-O-galloyl-b-D-glucopyranoside	Generator
Methyl 2,3,6-tri-O-galloyl-β-D-glucopyranoside	Generator
[3-Hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₆O₁₈

Average Molecular Weight

650.4952

Monoisotopic Molecular Weight

650.111914028

IUPAC Name

[3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3

InChI Key

ITRFLIAWJCCQTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Pyrogallol derivative
Benzenetriol
Tricarboxylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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: HMDB0039184)
Cytoplasm (HMDB: HMDB0039184)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039184)

Source

Exogenous

Food

Food (HMDB: HMDB0039184)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039184)

Not Available

Nutrient (HMDB: HMDB0039184)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	2.37	ALOGPS
logP	2.46	ChemAxon
logS	-2.9	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	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.97 m³·mol⁻¹	ChemAxon
Polarizability	61.13 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]+	247.141	31661259
DarkChem	[M-H]-	238.397	31661259
DeepCCS	[M+H]+	239.159	30932474
DeepCCS	[M-H]-	237.334	30932474
DeepCCS	[M-2H]-	270.575	30932474
DeepCCS	[M+Na]+	244.765	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.6	32859911
AllCCS	[M-H]-	231.9	32859911
AllCCS	[M+Na-2H]-	233.7	32859911
AllCCS	[M+HCOO]-	235.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7749.9	Standard polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5217.3	Standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5901.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #1	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5828.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5802.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5841.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5830.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5803.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #6	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5830.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5803.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #1	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5694.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #10	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5602.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #11	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5635.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #12	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5601.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #13	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5712.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #14	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5706.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #15	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5711.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #16	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5706.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #17	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5694.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #18	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5631.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #19	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5668.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5630.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #20	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5635.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #21	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5634.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #22	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5600.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #23	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5694.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #24	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5631.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5708.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5665.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5631.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #6	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5665.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5631.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #8	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5706.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #9	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5635.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #1	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5519.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #10	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5456.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #11	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5404.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #12	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5553.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #13	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5520.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #14	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5554.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #15	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5520.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #16	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5503.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #17	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5456.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #18	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5425.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #19	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5346.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #2	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5600.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #20	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5346.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #21	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5287.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #22	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5503.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #23	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5456.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #24	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5525.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #25	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5468.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #26	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5525.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #27	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5468.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #28	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5456.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #29	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5408.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #3	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5503.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #30	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5351.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #31	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5293.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #32	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5292.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #33	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5348.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #34	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5456.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #35	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5407.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #36	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5603.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #37	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5559.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #38	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5557.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #39	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5524.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #4	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5452.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #40	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5524.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #41	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5467.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #42	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5602.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #43	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5559.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #44	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5520.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #45	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5506.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #46	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5455.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #47	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5458.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #48	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5407.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #49	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5506.7	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #5	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	5502.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #50	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5459.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #51	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	5455.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #52	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5407.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #53	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5520.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #6	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5452.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5555.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #8	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5456.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #9	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5404.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #1	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6044.3	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6048.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6119.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6045.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6048.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #6	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6045.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6048.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #1	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6146.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #10	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6063.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #11	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6084.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #12	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6063.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #13	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6189.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #14	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6175.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #15	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6190.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #16	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6175.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #17	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6146.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #18	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6088.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #19	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6099.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6085.1	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #20	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6082.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #21	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6082.8	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #22	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6061.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #23	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6146.0	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #24	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	6088.4	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6188.6	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6096.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6078.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #6	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6095.5	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6078.2	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #8	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6175.9	Semi standard non polar	33892256
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #9	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6084.1	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 - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0410900000-cea8ce2a9d03af7bc253	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_2_17) - 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 - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0ue9-0503906000-453cdb03e196e9a8a9bf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0w30-0904603000-bb3ce62d703798a940f7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ufr-0903201000-e738dfe4f6486c0020d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-016s-0900505000-af26babcf7e66d706204	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-014i-0911200000-b35d59d688eed52fe5f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-014i-0900000000-748a844e10821b381a88	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0ue9-0300309000-ef4029c39f96d302f1bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0f89-0811956000-e225511433d1cc355f72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0w29-2923221000-f24c5ccb811548e1a524	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0002-0300209000-9bc3e4cd3d0d2ddf9260	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-00pj-0913816000-9fefc3344046f4deee20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-016u-0900032000-55aec9c49f9be3cb34bf	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

FDB018712

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

78407221

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside (HMDB0039184)

MOL for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

3D MOL for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

3D SDF for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

3D-SDF for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

PDB for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

3D PDB for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

SMILES for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

INCHI for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

Structure for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

3D Structure for HMDB0039184 (Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra