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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:27 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039187

Secondary Accession Numbers

HMDB39187

Metabolite Identification

Common Name

Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside

Description

Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 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). Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), black tea, herbal tea, and red tea. This could make methyl 2,3,4,6-tetra-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 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061310552D          

 57 61  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
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    6.1875    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
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -2.1434    7.0125    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
   -4.2868    5.7750    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
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
   -1.4289    7.4250    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
   -4.2868    4.9500    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
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 30  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52  1  1  0  0  0  0
 52 35  1  0  0  0  0
 53 10  1  0  0  0  0
 53 31  1  0  0  0  0
 54 23  1  0  0  0  0
 54 35  1  0  0  0  0
 55 28  1  0  0  0  0
 55 32  1  0  0  0  0
 56 29  1  0  0  0  0
 56 33  1  0  0  0  0
 57 30  1  0  0  0  0
 57 34  1  0  0  0  0
M  END

HMDB0039187
     RDKit          3D
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside
 87 91  0  0  0  0  0  0  0  0999 V2000
    4.5576    1.4724    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.8415    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.9934    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.3873    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.5525    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.8768    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.3268    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -2.7700    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -2.8325   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -3.1760   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -3.6119   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -4.0005   -2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -4.4394   -3.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -3.9363   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -4.3257   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -3.4909   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -3.4438   -0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -3.1042   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3392    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.9313    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -1.5450    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -1.6041   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -2.0974    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -2.7245    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -3.2409    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -3.8752   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -3.1271    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -3.6425    2.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -2.4995    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -2.3753    4.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -1.9983    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.1949    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.4161    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    1.8806    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    2.1732    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    2.0253    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    2.5206    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    2.6456   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    3.1485    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    2.2682   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419    2.3813   -2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    1.7654   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.4041   -3.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.6634   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.8988    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    2.2296   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.5556   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    4.4723    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    4.0043   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    5.3257   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    5.6849   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    7.0163   -4.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    4.7294   -4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    5.0858   -6.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.4150   -4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    2.4270   -5.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.0712   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.1660    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.4616    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.5651   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.2999    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.2253    3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.8289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.6983    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -3.6697   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -4.7329   -4.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193   -4.2811   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622   -3.1178    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -2.7619    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.4688    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -2.8162   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -3.9485   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -4.1021    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -2.7095    4.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -1.4993    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    1.4062    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.7933    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    3.4062    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699    2.7348   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    1.4618   -3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.2694   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.8259    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    6.0632   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    7.4046   -5.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    6.0241   -6.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.4393   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.0248   -2.8478 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
 20 21  1  0
 21 22  2  0
 21 23  1  0
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 24 25  1  0
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 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
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 40 42  1  0
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 32 45  1  0
 45 46  1  0
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 45  3  1  0
 57 49  1  0
 18 10  1  0
 31 23  1  0
 44 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  5 62  1  0
  6 63  1  0
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 18 69  1  0
 19 70  1  0
 24 71  1  0
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 31 75  1  0
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 39 78  1  0
 41 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 50 83  1  0
 52 84  1  0
 54 85  1  0
 56 86  1  0
 57 87  1  0
M  END


  Mrv0541 05061310552D          

 57 61  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039187

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)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/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

> <INCHI_KEY>
KNGUIYKUPNUFQT-UHFFFAOYSA-N

> <FORMULA>
C35H30O22

> <MOLECULAR_WEIGHT>
802.5995

> <EXACT_MASS>
802.122872644

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13180901612614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.049002820333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.952717064478259

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.526295747866249

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489410231521825

> <JCHEM_POLAR_SURFACE_AREA>
366.4200000000001

> <JCHEM_REFRACTIVITY>
183.73340000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039187
     RDKit          3D
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside
 87 91  0  0  0  0  0  0  0  0999 V2000
    4.5576    1.4724    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.8415    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.9934    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.3873    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.5525    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.8768    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7207   -2.8325   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1447    2.2296   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3397    6.0241   -6.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.4393   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.0248   -2.8478 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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 45  3  1  0
 57 49  1  0
 18 10  1  0
 31 23  1  0
 44 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
 11 65  1  0
 13 66  1  0
 15 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 24 71  1  0
 26 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 37 77  1  0
 39 78  1  0
 41 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 50 83  1  0
 52 84  1  0
 54 85  1  0
 56 86  1  0
 57 87  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      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   11   15                                                       
CONECT    3   11   16                                                       
CONECT    4   12   17                                                       
CONECT    5   12   18                                                       
CONECT    6   13   19                                                       
CONECT    7   13   20                                                       
CONECT    8   14   21                                                       
CONECT    9   14   22                                                       
CONECT   10   23   53                                                       
CONECT   11    2    3   31                                                  
CONECT   12    4    5   32                                                  
CONECT   13    6    7   33                                                  
CONECT   14    8    9   34                                                  
CONECT   15    2   24   36                                                  
CONECT   16    3   24   37                                                  
CONECT   17    4   25   38                                                  
CONECT   18    5   25   39                                                  
CONECT   19    6   26   40                                                  
CONECT   20    7   26   41                                                  
CONECT   21    8   27   42                                                  
CONECT   22    9   27   43                                                  
CONECT   23   10   28   54                                                  
CONECT   24   15   16   44                                                  
CONECT   25   17   18   45                                                  
CONECT   26   19   20   46                                                  
CONECT   27   21   22   47                                                  
CONECT   28   23   29   55                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   35   57                                                  
CONECT   31   11   48   53                                                  
CONECT   32   12   49   55                                                  
CONECT   33   13   50   56                                                  
CONECT   34   14   51   57                                                  
CONECT   35   30   52   54                                                  
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52    1   35                                                       
CONECT   53   10   31                                                       
CONECT   54   23   35                                                       
CONECT   55   28   32                                                       
CONECT   56   29   33                                                       
CONECT   57   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0039187
HETATM    1  C1  UNL     1       4.558   1.472   0.008  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.695   1.841   1.068  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.559   0.993   1.101  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.584   0.387   2.326  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.524  -0.552   2.475  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.199  -1.877   2.625  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.041  -2.327   1.646  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.885  -2.770   0.377  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.721  -2.832  -0.081  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.009  -3.176  -0.482  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.719  -3.612  -1.751  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.720  -4.001  -2.618  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.417  -4.439  -3.895  1.00  0.00           O  
HETATM   14  C9  UNL     1       6.043  -3.936  -2.165  1.00  0.00           C  
HETATM   15  O6  UNL     1       7.056  -4.326  -3.028  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.308  -3.491  -0.876  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.640  -3.444  -0.467  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.298  -3.104  -0.014  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.528  -0.339   1.458  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.718  -0.931   1.577  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.497  -1.545   0.659  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.051  -1.604  -0.512  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.784  -2.097   1.047  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.631  -2.725   0.167  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.863  -3.241   0.581  1.00  0.00           C  
HETATM   26  O10 UNL     1      -5.722  -3.875  -0.308  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.253  -3.127   1.908  1.00  0.00           C  
HETATM   28  O11 UNL     1      -6.479  -3.643   2.323  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.407  -2.499   2.790  1.00  0.00           C  
HETATM   30  O12 UNL     1      -4.776  -2.375   4.119  1.00  0.00           O  
HETATM   31  C19 UNL     1      -3.199  -1.998   2.358  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.166   1.195   1.533  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.010   1.416   0.841  1.00  0.00           O  
HETATM   34  C21 UNL     1      -2.209   1.881   1.307  1.00  0.00           C  
HETATM   35  O14 UNL     1      -2.346   2.173   2.501  1.00  0.00           O  
HETATM   36  C22 UNL     1      -3.320   2.025   0.381  1.00  0.00           C  
HETATM   37  C23 UNL     1      -4.560   2.521   0.778  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.608   2.646  -0.110  1.00  0.00           C  
HETATM   39  O15 UNL     1      -6.811   3.148   0.363  1.00  0.00           O  
HETATM   40  C25 UNL     1      -5.413   2.268  -1.410  1.00  0.00           C  
HETATM   41  O16 UNL     1      -6.442   2.381  -2.324  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.206   1.765  -1.878  1.00  0.00           C  
HETATM   43  O17 UNL     1      -4.072   1.404  -3.196  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.195   1.663  -0.955  1.00  0.00           C  
HETATM   45  C28 UNL     1       1.359   1.899   0.928  1.00  0.00           C  
HETATM   46  O18 UNL     1       1.145   2.230  -0.423  1.00  0.00           O  
HETATM   47  C29 UNL     1       1.166   3.556  -0.803  1.00  0.00           C  
HETATM   48  O19 UNL     1       1.378   4.472   0.058  1.00  0.00           O  
HETATM   49  C30 UNL     1       0.954   4.004  -2.168  1.00  0.00           C  
HETATM   50  C31 UNL     1       0.989   5.326  -2.558  1.00  0.00           C  
HETATM   51  C32 UNL     1       0.779   5.685  -3.896  1.00  0.00           C  
HETATM   52  O20 UNL     1       0.821   7.016  -4.253  1.00  0.00           O  
HETATM   53  C33 UNL     1       0.531   4.729  -4.856  1.00  0.00           C  
HETATM   54  O21 UNL     1       0.322   5.086  -6.198  1.00  0.00           O  
HETATM   55  C34 UNL     1       0.496   3.415  -4.465  1.00  0.00           C  
HETATM   56  O22 UNL     1       0.248   2.427  -5.412  1.00  0.00           O  
HETATM   57  C35 UNL     1       0.704   3.071  -3.144  1.00  0.00           C  
HETATM   58  H1  UNL     1       5.411   2.166   0.037  1.00  0.00           H  
HETATM   59  H2  UNL     1       4.985   0.462   0.204  1.00  0.00           H  
HETATM   60  H3  UNL     1       4.074   1.565  -0.970  1.00  0.00           H  
HETATM   61  H4  UNL     1       2.719   0.300   0.249  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.143  -0.225   3.527  1.00  0.00           H  
HETATM   63  H6  UNL     1       2.831  -1.829   3.585  1.00  0.00           H  
HETATM   64  H7  UNL     1       1.428  -2.698   2.788  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.694  -3.670  -2.124  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.116  -4.733  -4.560  1.00  0.00           H  
HETATM   67  H10 UNL     1       8.019  -4.281  -2.714  1.00  0.00           H  
HETATM   68  H11 UNL     1       7.862  -3.118   0.474  1.00  0.00           H  
HETATM   69  H12 UNL     1       5.527  -2.762   0.992  1.00  0.00           H  
HETATM   70  H13 UNL     1       0.902  -0.469   0.436  1.00  0.00           H  
HETATM   71  H14 UNL     1      -3.331  -2.816  -0.859  1.00  0.00           H  
HETATM   72  H15 UNL     1      -5.418  -3.949  -1.270  1.00  0.00           H  
HETATM   73  H16 UNL     1      -7.138  -4.102   1.752  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.626  -2.710   4.517  1.00  0.00           H  
HETATM   75  H18 UNL     1      -2.528  -1.499   3.052  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.128   1.406   2.609  1.00  0.00           H  
HETATM   77  H20 UNL     1      -4.624   2.793   1.826  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.904   3.406   1.311  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.370   2.735  -2.098  1.00  0.00           H  
HETATM   80  H23 UNL     1      -4.765   1.462  -3.892  1.00  0.00           H  
HETATM   81  H24 UNL     1      -2.236   1.269  -1.294  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.515   2.826   1.508  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.175   6.063  -1.818  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.697   7.405  -5.163  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.340   6.024  -6.555  1.00  0.00           H  
HETATM   86  H29 UNL     1       0.219   1.439  -5.132  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.672   2.025  -2.848  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4   45   61
CONECT    4    5
CONECT    5    6   19   62
CONECT    6    7   63   64
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   65
CONECT   12   13   14   14
CONECT   13   66
CONECT   14   15   16
CONECT   15   67
CONECT   16   17   18   18
CONECT   17   68
CONECT   18   69
CONECT   19   20   32   70
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   31
CONECT   24   25   71
CONECT   25   26   27   27
CONECT   26   72
CONECT   27   28   29
CONECT   28   73
CONECT   29   30   31   31
CONECT   30   74
CONECT   31   75
CONECT   32   33   45   76
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   44
CONECT   37   38   77
CONECT   38   39   40   40
CONECT   39   78
CONECT   40   41   42
CONECT   41   79
CONECT   42   43   44   44
CONECT   43   80
CONECT   44   81
CONECT   45   46   82
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   50   57
CONECT   50   51   83
CONECT   51   52   53   53
CONECT   52   84
CONECT   53   54   55
CONECT   54   85
CONECT   55   56   57   57
CONECT   56   86
CONECT   57   87
END

HMDB0039187
     RDKit          3D
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside
 87 91  0  0  0  0  0  0  0  0999 V2000
    4.5576    1.4724    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.8415    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.9934    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.3873    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.5525    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.8768    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.3268    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -2.7700    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -2.8325   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -3.1760   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -3.6119   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -4.0005   -2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -4.4394   -3.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -3.9363   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -4.3257   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -3.4909   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -3.4438   -0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -3.1042   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3392    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.9313    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -1.5450    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -1.6041   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -2.0974    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -2.7245    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -3.2409    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -3.8752   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -3.1271    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4068   -2.4995    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -2.3753    4.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -1.9983    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.1949    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.4161    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    1.8806    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    2.1732    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    2.0253    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    2.5206    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    2.6456   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    3.1485    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    2.2682   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419    2.3813   -2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    1.7654   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.4041   -3.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.6634   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.8988    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    2.2296   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.5556   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    4.4723    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    4.0043   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    5.3257   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    5.6849   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    7.0163   -4.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    4.7294   -4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    5.0858   -6.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.4150   -4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    2.4270   -5.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.0712   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.1660    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.4616    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.5651   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.2999    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.2253    3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.8289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.6983    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -3.6697   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -4.7329   -4.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193   -4.2811   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622   -3.1178    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -2.7619    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.4688    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -2.8162   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -3.9485   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -4.1021    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -2.7095    4.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -1.4993    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    1.4062    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    2.7933    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    3.4062    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699    2.7348   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    1.4618   -3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.2694   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.8259    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    6.0632   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    7.4046   -5.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    6.0241   -6.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.4393   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.0248   -2.8478 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
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 57 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2,3,4,6-tetra-O-galloyl-b-D-glucopyranoside	Generator
Methyl 2,3,4,6-tetra-O-galloyl-β-D-glucopyranoside	Generator
[6-Methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₅H₃₀O₂₂

Average Molecular Weight

802.5995

Monoisotopic Molecular Weight

802.122872644

IUPAC Name

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

Traditional Name

[6-methoxy-3,4,5-tris(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(OC(=O)C2=CC(O)=C(O)C(O)=C2)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/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

InChI Key

KNGUIYKUPNUFQT-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
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.64 g/L	ALOGPS
logP	3.08	ALOGPS
logP	4.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	366.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	183.73 m³·mol⁻¹	ChemAxon
Polarizability	75.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	267.052	30932474
DeepCCS	[M-H]-	265.328	30932474
DeepCCS	[M-2H]-	299.36	30932474
DeepCCS	[M+Na]+	273.339	30932474
AllCCS	[M+H]+	259.0	32859911
AllCCS	[M+H-H2O]+	258.9	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	259.1	32859911
AllCCS	[M+Na-2H]-	261.9	32859911
AllCCS	[M+HCOO]-	265.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.65 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4571 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2419.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	147.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	93.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	896.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	670.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	926.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	955.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2135.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	379.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	540.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	582.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	768.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	9439.4	Standard polar	33892256
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6051.7	Standard non polar	33892256
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7270.6	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 - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	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 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0ue9-0400409230-1f824db44cbce719918d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0ue9-0911608400-f9292376ef1766879ca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ue9-0900704400-db03d4af8f1761441564	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0gb9-0900006140-f785b466b516f1799b36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-014i-0910202000-185d2d389f4407f344fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-014i-0900000000-e888ea1a2f75d1fce637	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0udi-0400002090-d6449972e3cfecae2ba6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0159-0900105400-26c3da959184fc55d65c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-00os-0900001300-3e8ea52ec11e52506bae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0udr-0500004960-7c562453a864add6202f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0ugj-0500108920-cea66a5164fefaa6b277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ufr-0900212310-042484ae2895228e7304	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018715

KNApSAcK ID

Not Available

Chemspider ID

339702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

383389

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. 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

Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside → Methyl 3,4,6-tri-O-galloyl-beta-D-glucopyranoside	details
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside → Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	details

Showing metabocard for Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside (HMDB0039187)

MOL for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

3D MOL for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

3D SDF for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

3D-SDF for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

PDB for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

3D PDB for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

SMILES for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

INCHI for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

Structure for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

3D Structure for HMDB0039187 (Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions