Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:13 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039168

Secondary Accession Numbers

HMDB39168

Metabolite Identification

Common Name

2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside

Description

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

Structure

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


  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
   -1.6606    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -4.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0039168
     RDKit          3D
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.0883    1.4478   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    0.5035   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.1260   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.1397    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.8108    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -2.8494    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3929   -3.5325    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -3.1967    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -3.9112    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -2.1614    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -1.4767    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1347   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.6763   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.2388   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.2261    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.5156    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.7835    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    4.5193    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    5.7681    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    6.7888    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    8.0436    2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    6.5378    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    7.5634    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    5.2970    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    5.0876    3.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    4.2840    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.2429    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.4796    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.4482    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -2.1738    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.5446   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.3206   -0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -2.3382   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.7209   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -2.4783   -2.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -1.9436   -3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -3.8683   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -4.6644   -3.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   -4.4873   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -5.8597   -2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.7037   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.2446   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -2.2666   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.3256   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.1117   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2102   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.4563    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -3.1541    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -4.3395    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -4.7303    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8473   -1.9145    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214   -0.6810   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.4944   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.6607   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    6.0296    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    8.2337    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    8.4623    4.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    5.8187    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.3231    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.2561   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.8893    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -2.1598    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -0.6457   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427   -0.9797   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -4.2014   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -6.3774   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -4.1785   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -1.7423   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.1650   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.1921   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.5404   -3.4958 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  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 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
 28 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 11  5  1  0
 44 13  1  0
 26 18  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
 14 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 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


  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
   -1.6606    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -4.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039168

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)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>
NWXQDDDDBQYZGE-ZZXKWVIFSA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.5071

> <EXACT_MASS>
630.122084784

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
58.4131842986528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9669939456666663

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.365462021765127

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783425773144118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694154712862021

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
149.0014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039168
     RDKit          3D
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.0883    1.4478   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    0.5035   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.1260   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.1397    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.8108    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -2.8494    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3929   -3.5325    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -3.1967    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -3.9112    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -2.1614    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -1.4767    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1347   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.6763   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.2388   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.2261    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.5156    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.7835    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    4.5193    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    5.7681    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    6.7888    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    8.0436    2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    6.5378    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    7.5634    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    5.2970    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    5.0876    3.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    4.2840    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.2429    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.4796    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.4482    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -2.1738    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.5446   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.3206   -0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -2.3382   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.7209   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -2.4783   -2.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -1.9436   -3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -3.8683   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -4.6644   -3.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   -4.4873   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -5.8597   -2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.7037   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.2446   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -2.2666   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.3256   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.1117   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2102   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.4563    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -3.1541    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -4.3395    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -4.7303    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8473   -1.9145    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214   -0.6810   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.4944   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.6607   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    6.0296    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    8.2337    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    8.4623    4.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    5.8187    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.3231    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.2561   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.8893    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -2.1598    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -0.6457   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427   -0.9797   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -4.2014   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -6.3774   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -4.1785   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -1.7423   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.1650   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.1921   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.5404   -3.4958 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  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 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
 28 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 11  5  1  0
 44 13  1  0
 26 18  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
 14 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 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  O   UNK     0      -3.100   1.493   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.434   0.723   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.434  -0.817   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.100  -1.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.100  -3.127   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.766  -3.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.766  -5.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.100  -6.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.100  -7.747   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.101   5.343   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.101   3.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.767   3.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.767   1.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.101   0.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.435   1.493   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.768   0.723   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.767  -3.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.434  -3.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.434  -5.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.767  -6.207   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.433  -6.207   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.901  -5.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.901  -3.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.435   3.033   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.768   3.803   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.433  -7.747   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.766  -8.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.766 -10.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.433 -10.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.433 -12.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.901 -13.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.901 -14.677   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.433 -15.447   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.766 -14.677   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.766 -13.137   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.433 -16.987   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.569 -10.057   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.569  -8.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.235  -7.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.235  -6.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.569  -5.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.902  -6.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.236  -5.437   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.902  -7.747   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.236  -8.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   27                                                       
CONECT   10   11                                                            
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    5   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22                                                            
CONECT   24   11   15   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    9   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36   33                                                            
CONECT   37   38                                                            
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   22   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   38   42   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039168
HETATM    1  O1  UNL     1      -3.088   1.448  -2.047  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.043   0.503  -1.236  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.273  -0.126  -0.798  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.277  -1.140   0.066  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.464  -1.811   0.544  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.322  -2.849   1.442  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.393  -3.533   1.936  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.671  -3.197   1.544  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.743  -3.911   2.064  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.832  -2.161   0.647  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.734  -1.477   0.154  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.788   0.135  -0.820  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.579   0.676  -1.190  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.273   1.239  -0.109  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.279   2.226   0.676  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.209   3.516   0.826  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.236   3.784   0.187  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.413   4.519   1.667  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.163   5.768   1.741  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.368   6.789   2.522  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.246   8.044   2.571  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.498   6.538   3.238  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.028   7.563   4.020  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.093   5.297   3.180  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.249   5.088   3.930  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.561   4.284   2.401  1.00  0.00           C  
HETATM   27  O9  UNL     1       0.801   0.243   0.741  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.759  -0.480   0.029  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.477  -1.448   0.896  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.421  -2.174   0.174  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.473  -1.545  -0.455  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.609  -0.321  -0.394  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.463  -2.338  -1.219  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.499  -1.721  -1.843  1.00  0.00           C  
HETATM   35  C24 UNL     1       7.411  -2.478  -2.550  1.00  0.00           C  
HETATM   36  O12 UNL     1       8.502  -1.944  -3.221  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.257  -3.868  -2.613  1.00  0.00           C  
HETATM   38  O13 UNL     1       8.157  -4.664  -3.315  1.00  0.00           O  
HETATM   39  C26 UNL     1       6.209  -4.487  -1.980  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.083  -5.860  -2.059  1.00  0.00           O  
HETATM   41  C27 UNL     1       5.316  -3.704  -1.283  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.030  -1.245  -1.052  1.00  0.00           C  
HETATM   43  O15 UNL     1       0.241  -2.267  -0.526  1.00  0.00           O  
HETATM   44  C29 UNL     1       0.273  -0.326  -1.976  1.00  0.00           C  
HETATM   45  O16 UNL     1      -0.524  -1.112  -2.806  1.00  0.00           O  
HETATM   46  H1  UNL     1      -5.230   0.210  -1.161  1.00  0.00           H  
HETATM   47  H2  UNL     1      -3.299  -1.456   0.414  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.326  -3.154   1.784  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.230  -4.340   2.638  1.00  0.00           H  
HETATM   50  H5  UNL     1      -9.033  -4.730   1.543  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.847  -1.915   0.353  1.00  0.00           H  
HETATM   52  H7  UNL     1      -6.921  -0.681  -0.541  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.773   1.494  -1.915  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.190   1.661  -0.614  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.065   6.030   1.194  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.085   8.234   2.041  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.613   8.462   4.072  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.643   5.819   4.499  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.035   3.323   2.366  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.391   0.256  -0.466  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.910  -0.889   1.752  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.755  -2.160   1.342  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.660  -0.646  -1.823  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.743  -0.980  -3.267  1.00  0.00           H  
HETATM   65  H20 UNL     1       8.926  -4.201  -3.779  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.342  -6.377  -1.621  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.499  -4.178  -0.789  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.815  -1.742  -1.672  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.619  -3.165  -0.702  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.008   0.192  -2.626  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.943  -0.540  -3.496  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   44   53
CONECT   14   15   27   54
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   55
CONECT   20   21   22   22
CONECT   21   56
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   26   26
CONECT   25   58
CONECT   26   59
CONECT   27   28
CONECT   28   29   42   60
CONECT   29   30   61   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

HMDB0039168
     RDKit          3D
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.0883    1.4478   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    0.5035   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.1260   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.1397    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.8108    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -2.8494    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3929   -3.5325    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -3.1967    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -3.9112    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -2.1614    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -1.4767    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1347   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.6763   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.2388   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.2261    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.5156    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.7835    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    4.5193    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    5.7681    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    6.7888    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    8.0436    2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    6.5378    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    7.5634    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    5.2970    3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    5.0876    3.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    4.2840    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.2429    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.4796    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.4482    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -2.1738    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.5446   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.3206   -0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -2.3382   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.7209   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -2.4783   -2.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -1.9436   -3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -3.8683   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -4.6644   -3.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   -4.4873   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -5.8597   -2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.7037   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.2446   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -2.2666   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.3256   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.1117   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2102   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.4563    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -3.1541    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -4.3395    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -4.7303    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8473   -1.9145    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214   -0.6810   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.4944   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.6607   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    6.0296    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    8.2337    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    8.4623    4.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    5.8187    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.3231    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.2561   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.8893    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -2.1598    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -0.6457   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427   -0.9797   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -4.2014   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -6.3774   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -4.1785   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -1.7423   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.1650   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.1921   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.5404   -3.4958 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  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 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
 28 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 11  5  1  0
 44 13  1  0
 26 18  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
 14 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 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
2-O-p-Coumaroyl-1,6-digalloyl-b-D-glucopyranoside	Generator
2-O-p-Coumaroyl-1,6-digalloyl-β-D-glucopyranoside	Generator
(3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₉H₂₆O₁₆

Average Molecular Weight

630.5071

Monoisotopic Molecular Weight

630.122084784

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)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

NWXQDDDDBQYZGE-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

Cell membrane (HMDB: HMDB0039168)

Cellular substructure

Membrane (HMDB: HMDB0039168)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039168)

Source

Exogenous

Food

Food (HMDB: HMDB0039168)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039168)

Not Available

Nutrient (HMDB: HMDB0039168)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 181 °C	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	0.38 g/L	ALOGPS
logP	2.59	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	58.41 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]+	234.626	30932474
DeepCCS	[M-H]-	232.801	30932474
DeepCCS	[M-2H]-	266.043	30932474
DeepCCS	[M+Na]+	240.232	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
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	8623.2	Standard polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	5389.7	Standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	6118.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6051.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6018.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	5924.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	6021.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	5923.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6049.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6031.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5922.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5904.4	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5896.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5798.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5769.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	5680.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5820.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)C=C1O	5839.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5909.4	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5900.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	5897.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)C=C1O	5845.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	5803.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	5839.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5822.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5948.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5928.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	5846.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5962.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5999.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5846.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5764.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5895.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5694.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5732.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5800.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5776.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	5766.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	5708.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	5733.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5705.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5858.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5646.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	5570.4	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5625.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5669.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5656.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5647.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5569.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5573.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5591.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5577.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5485.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5749.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)C=C1	5667.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)C=C1	5772.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)C=C1	5744.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5736.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5666.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5681.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5598.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5578.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	5578.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	5490.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1	5506.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #39	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)C=C1O	5533.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5795.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5676.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5748.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	5739.4	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	5672.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5753.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	5670.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5680.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1	5677.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5761.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5702.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	5630.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)C=C1O	5558.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1	5703.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6317.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6257.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	6217.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	6260.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	6217.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6279.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6289.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6367.6	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6334.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6348.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6255.7	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	6236.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)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)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1O	6193.9	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1	6299.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6297.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	6341.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6348.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6350.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6312.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6263.1	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	6298.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1	6300.2	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6384.5	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC(O)=C1O	6374.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C=C1O	6313.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6414.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	6464.3	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6285.8	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1O	6232.0	Semi standard non polar	33892256
2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)C=C1	6344.0	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 - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0920500000-a76e7756e651f5eb5769	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0j5a-0910604000-82c6596dc226fdf55e89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0fr2-0911301000-527b71655ede51985d55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0udi-0901000000-bcbb60992981189dd22e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-016r-0910302000-8e80db5b068c86dd99d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-02t9-0910100000-26f7ade99339072f4061	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-02ta-0900000000-1b0aff8eaca437f50138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-03dl-0821901000-58b07afeee00623b8ebf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0wmj-0900202000-57ac2416bda0c48a87ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0uxr-1911001000-55872c1bd944c843f051	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-056r-0300509000-60b6bb8cc027641522a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-02tc-0941602000-6e65bbef8c9ce6ee527c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-014i-0900020000-b1f70c455c0e066a5e67	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB018695

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

14034242

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 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside (HMDB0039168)

MOL for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D MOL for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D SDF for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D-SDF for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

PDB for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D PDB for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

SMILES for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

INCHI for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

Structure for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D Structure for HMDB0039168 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra