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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:21 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039170

Secondary Accession Numbers

HMDB39170

Metabolite Identification

Common Name

6-O-p-Coumaroyl-1,2-digalloylglucose

Description

6-O-p-Coumaroyl-1,2-digalloylglucose 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). 6-O-p-Coumaroyl-1,2-digalloylglucose has been detected, but not quantified in, green vegetables. This could make 6-O-p-coumaroyl-1,2-digalloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-O-p-Coumaroyl-1,2-digalloylglucose.

Structure

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

  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    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
  -10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    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
   -7.1447   -6.6000    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
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    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
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22 16  2  0  0  0  0
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 29 26  1  0  0  0  0
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 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 43 20  1  0  0  0  0
 43 29  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
M  END

HMDB0039170
     RDKit          3D
6-O-p-Coumaroyl-1,2-digalloylglucose
 71 74  0  0  0  0  0  0  0  0999 V2000
    2.9720    0.5442    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.4608    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -0.6490    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.2420    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.1389   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1384   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0837   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    0.0257   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -0.0470   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.9869   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -0.9009   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.3536    2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.3398    3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.3906    2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.3596    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.2304    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7305    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    1.9578    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6094    2.6858   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    3.6522   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    3.4040   -3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.8454   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    5.8381   -2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    5.0842   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    6.2731    0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    4.1254    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -1.5810    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.4972    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.8691    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -2.3009    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.7903   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -2.1804    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -2.1059   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -2.5120   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -1.6444   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -1.5950   -3.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -1.2528   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.7881   -3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3280   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.5283    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.7495    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.6756    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.8232    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -1.5185    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.0963    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.9968   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    1.8350   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.3713   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558   -1.8294   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.7149    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5186    4.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.2807    4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.4784    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.1366    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1148    2.5317   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.7175   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    6.4609    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2419   -2.5449    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0219   -2.4688   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.2661   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.4758   -3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.0142   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8805   -2.3149    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11  5  1  0
 44 14  1  0
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 41 33  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
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 16 56  1  0
 21 57  1  0
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 34 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  0
M  END

  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    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
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 26  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 43 20  1  0  0  0  0
 43 29  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039170

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

> <INCHI_KEY>
QDSDUIWGMCGLHI-ZZXKWVIFSA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.5071

> <EXACT_MASS>
630.122084784

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.73457690566926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.9669939456666663

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.362360392577312

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.780333299382942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694167948145992

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
149.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039170
     RDKit          3D
6-O-p-Coumaroyl-1,2-digalloylglucose
 71 74  0  0  0  0  0  0  0  0999 V2000
    2.9720    0.5442    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.4608    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -0.6490    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.2420    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.1389   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1384   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0837   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    0.0257   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -0.0470   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.9869   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -0.9009   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.3536    2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.3398    3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.3906    2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.3596    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.2304    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7305    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    1.9578    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    2.1546    2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    2.9468    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    2.6858   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    3.6522   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    3.4040   -3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.8454   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    5.8381   -2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    5.0842   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    6.2731    0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    4.1254    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -1.5810    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.4972    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.8691    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -2.3009    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.7903   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -2.1804    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -2.1059   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -2.5120   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -1.6444   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -1.5950   -3.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -1.2528   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.7881   -3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3280   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.5283    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.7495    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.6756    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.8232    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -1.5185    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.0963    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.9968   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    1.8350   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.3713   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558   -1.8294   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.7149    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5186    4.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.2807    4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.4784    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.1366    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.7581   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.5317   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.7175   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    6.4609    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    4.3059    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.9794    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -2.5449    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0219   -2.4688   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.2661   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.4758   -3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.0142   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.1499    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -4.0557    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -3.5302    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.3149    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 11  5  1  0
 44 14  1  0
 28 20  1  0
 41 33  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 34 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.337 -16.940   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      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   12                                                       
CONECT    4    1   15                                                       
CONECT    5    2   15                                                       
CONECT    6    3   21                                                       
CONECT    7   13   16                                                       
CONECT    8   13   17                                                       
CONECT    9   14   18                                                       
CONECT   10   14   19                                                       
CONECT   11   20   42                                                       
CONECT   12    1    2    3                                                  
CONECT   13    7    8   27                                                  
CONECT   14    9   10   28                                                  
CONECT   15    4    5   30                                                  
CONECT   16    7   22   31                                                  
CONECT   17    8   22   32                                                  
CONECT   18    9   23   33                                                  
CONECT   19   10   23   34                                                  
CONECT   20   11   24   43                                                  
CONECT   21    6   35   42                                                  
CONECT   22   16   17   36                                                  
CONECT   23   18   19   37                                                  
CONECT   24   20   25   38                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25   29   44                                                  
CONECT   27   13   40   44                                                  
CONECT   28   14   41   45                                                  
CONECT   29   26   43   45                                                  
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   11   21                                                       
CONECT   43   20   29                                                       
CONECT   44   26   27                                                       
CONECT   45   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039170
HETATM    1  O1  UNL     1       2.972   0.544   1.737  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.686  -0.461   1.940  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.909  -0.649   1.173  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.261   0.242   0.265  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.464   0.139  -0.550  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.710   1.138  -1.459  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.847   1.084  -2.260  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.722   0.026  -2.137  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.861  -0.047  -2.927  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.497  -0.987  -1.234  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.354  -0.901  -0.451  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.285  -1.354   2.887  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.163  -1.340   3.700  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.860  -1.391   2.992  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.597  -0.360   2.128  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.795  -0.230   2.032  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.064   0.731   1.036  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.668   1.958   1.333  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.957   2.155   2.542  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.943   2.947   0.301  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.609   2.686  -0.991  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.888   3.652  -1.943  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.552   3.404  -3.284  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.481   4.845  -1.621  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.776   5.838  -2.544  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.810   5.084  -0.294  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.405   6.273   0.057  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.536   4.125   0.664  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.381  -1.581   1.720  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.381  -1.497   0.698  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.682  -1.869   0.901  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.998  -2.301   2.040  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.719  -1.790  -0.132  1.00  0.00           C  
HETATM   34  C23 UNL     1      -6.013  -2.180   0.136  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.994  -2.106  -0.842  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.285  -2.512  -0.520  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.719  -1.644  -2.106  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.742  -1.595  -3.036  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.423  -1.253  -2.377  1.00  0.00           C  
HETATM   40  O14 UNL     1      -5.160  -0.788  -3.661  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.443  -1.328  -1.399  1.00  0.00           C  
HETATM   42  C28 UNL     1      -0.323  -2.528   1.188  1.00  0.00           C  
HETATM   43  O15 UNL     1      -0.961  -3.750   0.959  1.00  0.00           O  
HETATM   44  C29 UNL     1       0.808  -2.676   2.182  1.00  0.00           C  
HETATM   45  O16 UNL     1       1.987  -2.823   1.455  1.00  0.00           O  
HETATM   46  H1  UNL     1       5.522  -1.518   1.352  1.00  0.00           H  
HETATM   47  H2  UNL     1       4.573   1.096   0.152  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.069   1.997  -1.610  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.086   1.835  -2.984  1.00  0.00           H  
HETATM   50  H5  UNL     1      10.723   0.371  -2.600  1.00  0.00           H  
HETATM   51  H6  UNL     1       9.156  -1.829  -1.107  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.195  -1.715   0.259  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.168  -0.519   4.453  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.218  -2.281   4.327  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.049  -1.478   3.760  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.130   0.137   3.045  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.142   1.758  -1.278  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.115   2.532  -3.543  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.558   5.717  -3.523  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.649   6.461   1.010  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.791   4.306   1.705  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.814  -1.979   2.664  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.242  -2.545   1.125  1.00  0.00           H  
HETATM   64  H19 UNL     1      -9.022  -2.469  -1.215  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.611  -1.266  -3.986  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.249  -0.476  -3.970  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.432  -1.014  -1.637  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.014  -2.150   0.204  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.842  -4.056   0.015  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.671  -3.530   2.844  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.881  -2.315   0.617  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   46
CONECT    4    5   47
CONECT    5    6    6   11
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9   10
CONECT    9   50
CONECT   10   11   11   51
CONECT   11   52
CONECT   12   13
CONECT   13   14   53   54
CONECT   14   15   44   55
CONECT   15   16
CONECT   16   17   29   56
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   28
CONECT   21   22   57
CONECT   22   23   24   24
CONECT   23   58
CONECT   24   25   26
CONECT   25   59
CONECT   26   27   28   28
CONECT   27   60
CONECT   28   61
CONECT   29   30   42   62
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   41
CONECT   34   35   63
CONECT   35   36   37   37
CONECT   36   64
CONECT   37   38   39
CONECT   38   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   67
CONECT   42   43   44   68
CONECT   43   69
CONECT   44   45   70
CONECT   45   71
END

HMDB0039170
     RDKit          3D
6-O-p-Coumaroyl-1,2-digalloylglucose
 71 74  0  0  0  0  0  0  0  0999 V2000
    2.9720    0.5442    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.4608    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -0.6490    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.2420    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.1389   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.1384   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0837   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    0.0257   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -0.0470   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.9869   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -0.9009   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.3536    2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.3398    3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.3906    2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.3596    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.2304    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7305    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    1.9578    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    2.1546    2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    2.9468    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    2.6858   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    3.6522   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    3.4040   -3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.8454   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    5.8381   -2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    5.0842   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    6.2731    0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    4.1254    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -1.5810    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -1.4972    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -1.8691    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -2.3009    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.7903   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -2.1804    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -2.1059   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848   -2.5120   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -1.6444   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -1.5950   -3.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -1.2528   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.7881   -3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.3280   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.5283    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.7495    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.6756    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.8232    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -1.5185    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.0963    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.9968   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    1.8350   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.3713   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558   -1.8294   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.7149    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5186    4.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.2807    4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.4784    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.1366    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.7581   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.5317   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.7175   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    6.4609    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    4.3059    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.9794    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -2.5449    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0219   -2.4688   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114   -1.2661   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.4758   -3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.0142   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.1499    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -4.0557    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -3.5302    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.3149    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 11  5  1  0
 44 14  1  0
 28 20  1  0
 41 33  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 34 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₉H₂₆O₁₆

Average Molecular Weight

630.5071

Monoisotopic Molecular Weight

630.122084784

IUPAC Name

4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

InChI Identifier

InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

InChI Key

QDSDUIWGMCGLHI-ZZXKWVIFSA-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
Coumaric acid ester
Galloyl ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Gallic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Benzoyl
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
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

Membrane (HMDB: HMDB0039170)
Cell membrane (HMDB: HMDB0039170)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039170)

Source

Exogenous

Exogenous (HMDB: HMDB0039170)

Food

Food (HMDB: HMDB0039170)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039170)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039170)

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	0.4 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.97	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149 m³·mol⁻¹	ChemAxon
Polarizability	60.73 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
DeepCCS	[M+H]+	235.122	30932474
DeepCCS	[M-H]-	233.298	30932474
DeepCCS	[M-2H]-	266.539	30932474
DeepCCS	[M+Na]+	240.728	30932474
AllCCS	[M+H]+	234.5	32859911
AllCCS	[M+H-H2O]+	233.5	32859911
AllCCS	[M+NH4]+	235.4	32859911
AllCCS	[M+Na]+	235.7	32859911
AllCCS	[M-H]-	228.1	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-p-Coumaroyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	8604.0	Standard polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5430.9	Standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6181.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6070.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6080.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6051.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5952.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6052.5	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	5950.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6047.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5987.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5856.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5974.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5931.5	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5884.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5798.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5929.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5835.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5861.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5799.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5702.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5955.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5930.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5929.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5833.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)C=C1O	5860.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5871.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5954.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)C=C1O	5870.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	6018.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5939.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5858.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5939.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5806.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5727.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5756.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5653.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5580.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5819.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5785.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5725.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5753.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5782.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5703.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5735.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5706.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5603.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5771.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5604.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5522.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5702.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5781.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5700.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)C=C1	5770.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5701.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)C=C1	5804.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5680.5	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5617.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5758.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5693.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5674.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5599.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5674.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5601.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5602.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5511.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5732.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5705.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5617.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5551.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5602.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5510.5	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5756.8	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5691.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5704.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5882.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5820.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5719.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5653.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5787.4	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6336.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6310.5	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6295.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6249.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6295.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	6247.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6309.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6447.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1	6338.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6416.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6372.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6334.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6270.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6396.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6303.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6325.6	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6269.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6227.7	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6408.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6371.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6395.1	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6301.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6323.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6342.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6406.3	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6340.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6487.2	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6397.9	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6340.0	Semi standard non polar	33892256
6-O-p-Coumaroyl-1,2-digalloylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)C=C1	6396.8	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 - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gxt-0930700000-ca1bf8d366ada6fe0630	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 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 - 6-O-p-Coumaroyl-1,2-digalloylglucose 10V, Positive-QTOF	splash10-0j5a-0920504000-f75b68c861e8b164cc26	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 20V, Positive-QTOF	splash10-0f6t-0920201000-2c42405c3623bd53babe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 40V, Positive-QTOF	splash10-0udi-0910000000-b75b4bfb984dc4a9c478	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 10V, Negative-QTOF	splash10-0401-0900202000-1ade4781d372a01f1a39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 20V, Negative-QTOF	splash10-02ta-0910100000-83672957bff35732fab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 40V, Negative-QTOF	splash10-02vi-0900000000-f0ebf33f7e2c5c4b834d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 10V, Negative-QTOF	splash10-004i-0410709000-3eae71d748d26d60cb01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 20V, Negative-QTOF	splash10-0i2a-0951403000-24052dfe511a31fe5ef3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 40V, Negative-QTOF	splash10-014i-0900000000-d610bbf255c9b4410b9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 10V, Positive-QTOF	splash10-03dm-0820902000-854d35decf188ccc3cfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 20V, Positive-QTOF	splash10-0udi-0900201000-140975248dd0173b2c8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-p-Coumaroyl-1,2-digalloylglucose 40V, Positive-QTOF	splash10-0uxr-0900001000-33aca21b075b63fa0d3f	2021-09-23	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

FDB018697

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

14034239

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 6-O-p-Coumaroyl-1,2-digalloylglucose (HMDB0039170)

MOL for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

3D MOL for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

3D SDF for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

3D-SDF for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

PDB for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

3D PDB for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

SMILES for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

INCHI for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

Structure for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

3D Structure for HMDB0039170 (6-O-p-Coumaroyl-1,2-digalloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra