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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:35 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039312

Secondary Accession Numbers

HMDB39312

Metabolite Identification

Common Name

3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside

Description

3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside has been detected, but not quantified in, fruits. This could make 3,4,5-trimethoxyphenyl 2,6-digalloylglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside.

Structure

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


  Mrv0541 02241209262D          

 46 49  0  0  0  0            999 V2000
    3.6222   -0.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7365    3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0039312
     RDKit          3D
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.3397   -3.4355   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -3.7168   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -3.1352   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2782   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.6714    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.8194   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.1214    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6083   -0.7141    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.8183    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 75  1  0
 46 76  1  0
M  END


  Mrv0541 02241209262D          

 46 49  0  0  0  0            999 V2000
    3.6222   -0.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5947    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039312

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3

> <INCHI_KEY>
HGBGRHUFMIOHAP-UHFFFAOYSA-N

> <FORMULA>
C29H30O17

> <MOLECULAR_WEIGHT>
650.5383

> <EXACT_MASS>
650.148299534

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15399637687804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.0978063713333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.405102778231951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.80360059689313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64984048281445

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
151.10229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039312
     RDKit          3D
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.3397   -3.4355   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.761  -1.352   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.084  -0.558   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.426  -1.447   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.078  -0.699   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.052   0.838   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.295   1.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.323   3.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.669   3.873   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.697   5.414   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.375   6.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.883  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.533  -3.827   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.213  -3.033   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.242  -1.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.587  -0.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.615   0.795   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.963   1.542   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.118  -8.492   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.801  -7.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.829  -6.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.510  -5.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.159  -6.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.131  -7.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.451  -8.448   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.425  -9.986   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.906  -1.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.030   5.321   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.710   6.114   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.365   5.367   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.045   6.161   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.071   7.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.419   8.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.738   7.658   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.084   8.400   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.444   9.986   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.337   4.014   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.014   3.221   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.040   1.681   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.720   0.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.748  -0.653   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.094  -1.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.414  -0.604   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.388   0.936   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.710   1.729   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.056   0.982   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.214  -8.399   0.000  0.00  0.00           O+0
CONECT    1    2   42                                                       
CONECT    2    1                                                            
CONECT    3    4   40                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13   15                                                  
CONECT   15   14   16   26                                                  
CONECT   16    6   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   12   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26   15                                                            
CONECT   27   28                                                            
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30    9   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40    3   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42    1   41   43                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0039312
HETATM    1  C1  UNL     1      -5.340  -3.436  -2.334  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.342  -3.717  -0.954  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.400  -3.135  -0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.436  -2.278  -0.603  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.473  -1.671   0.212  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.518  -0.819  -0.306  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.643  -0.121   0.513  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.376  -1.012   0.886  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.608  -0.714   0.370  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.552  -1.818   0.789  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.843  -1.699   0.297  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.640  -0.619   0.516  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.247   0.373   1.201  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.974  -0.572  -0.039  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.766   0.526   0.142  1.00  0.00           C  
HETATM   16  C11 UNL     1       8.037   0.517  -0.402  1.00  0.00           C  
HETATM   17  O6  UNL     1       8.835   1.619  -0.221  1.00  0.00           O  
HETATM   18  C12 UNL     1       8.514  -0.567  -1.114  1.00  0.00           C  
HETATM   19  O7  UNL     1       9.799  -0.531  -1.647  1.00  0.00           O  
HETATM   20  C13 UNL     1       7.714  -1.665  -1.292  1.00  0.00           C  
HETATM   21  O8  UNL     1       8.139  -2.786  -1.997  1.00  0.00           O  
HETATM   22  C14 UNL     1       6.449  -1.648  -0.747  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.533  -0.474  -1.097  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.791  -0.341  -1.691  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.809   0.850  -1.293  1.00  0.00           C  
HETATM   26  O10 UNL     1       1.733   1.894  -1.362  1.00  0.00           O  
HETATM   27  C17 UNL     1      -0.074   1.107  -0.088  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.085   2.056  -0.418  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.091   3.339   0.117  1.00  0.00           C  
HETATM   30  O12 UNL     1      -0.160   3.624   0.904  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.099   4.330  -0.191  1.00  0.00           C  
HETATM   32  C20 UNL     1      -1.953   5.601   0.370  1.00  0.00           C  
HETATM   33  C21 UNL     1      -2.864   6.607   0.137  1.00  0.00           C  
HETATM   34  O13 UNL     1      -2.764   7.877   0.666  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.964   6.329  -0.689  1.00  0.00           C  
HETATM   36  O14 UNL     1      -4.882   7.343  -0.924  1.00  0.00           O  
HETATM   37  C23 UNL     1      -4.111   5.080  -1.244  1.00  0.00           C  
HETATM   38  O15 UNL     1      -5.191   4.781  -2.064  1.00  0.00           O  
HETATM   39  C24 UNL     1      -3.177   4.107  -0.983  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.540  -1.981   1.561  1.00  0.00           C  
HETATM   41  C26 UNL     1      -3.505  -2.841   2.057  1.00  0.00           C  
HETATM   42  O16 UNL     1      -3.480  -3.087   3.436  1.00  0.00           O  
HETATM   43  C27 UNL     1      -2.545  -2.468   4.285  1.00  0.00           C  
HETATM   44  C28 UNL     1      -4.434  -3.428   1.265  1.00  0.00           C  
HETATM   45  O17 UNL     1      -5.410  -4.292   1.720  1.00  0.00           O  
HETATM   46  C29 UNL     1      -5.191  -5.709   1.761  1.00  0.00           C  
HETATM   47  H1  UNL     1      -6.381  -3.629  -2.719  1.00  0.00           H  
HETATM   48  H2  UNL     1      -4.633  -4.091  -2.880  1.00  0.00           H  
HETATM   49  H3  UNL     1      -5.159  -2.358  -2.539  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.369  -2.020  -1.672  1.00  0.00           H  
HETATM   51  H5  UNL     1      -1.111   0.147   1.500  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.947   0.230   0.892  1.00  0.00           H  
HETATM   53  H7  UNL     1       2.137  -2.815   0.516  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.584  -1.747   1.920  1.00  0.00           H  
HETATM   55  H9  UNL     1       6.440   1.411   0.694  1.00  0.00           H  
HETATM   56  H10 UNL     1       8.503   2.417   0.291  1.00  0.00           H  
HETATM   57  H11 UNL     1      10.120  -1.340  -2.159  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.541  -3.585  -2.117  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.793  -2.503  -0.869  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.951  -1.296  -1.552  1.00  0.00           H  
HETATM   61  H15 UNL     1       2.817   0.463  -2.279  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.145   0.835  -2.190  1.00  0.00           H  
HETATM   63  H17 UNL     1       1.776   2.324  -2.243  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.560   1.624   0.663  1.00  0.00           H  
HETATM   65  H19 UNL     1      -1.113   5.831   1.014  1.00  0.00           H  
HETATM   66  H20 UNL     1      -2.020   8.195   1.262  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.676   7.112  -1.528  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.260   3.854  -2.447  1.00  0.00           H  
HETATM   69  H23 UNL     1      -3.265   3.092  -1.404  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.803  -1.535   2.216  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.547  -1.367   4.084  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.541  -2.827   4.002  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.703  -2.689   5.349  1.00  0.00           H  
HETATM   74  H28 UNL     1      -5.749  -6.220   0.926  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.575  -6.157   2.698  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.097  -5.888   1.708  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   50
CONECT    5    6   40   40
CONECT    6    7
CONECT    7    8   27   51
CONECT    8    9
CONECT    9   10   23   52
CONECT   10   11   53   54
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   22
CONECT   15   16   55
CONECT   16   17   18   18
CONECT   17   56
CONECT   18   19   20
CONECT   19   57
CONECT   20   21   22   22
CONECT   21   58
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   64
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   39
CONECT   32   33   65
CONECT   33   34   35   35
CONECT   34   66
CONECT   35   36   37
CONECT   36   67
CONECT   37   38   39   39
CONECT   38   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   71   72   73
CONECT   44   45
CONECT   45   46
CONECT   46   74   75   76
END

HMDB0039312
     RDKit          3D
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.3397   -3.4355   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -3.7168   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -3.1352   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2782   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.6714    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.8194   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.1214    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.0118    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.7141    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.8183    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -1.6988    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -0.6191    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    0.3730    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.5721   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    0.5258    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    0.5174   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354    1.6194   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135   -0.5666   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986   -0.5307   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -1.6649   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -2.7858   -1.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.6480   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.4738   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.3413   -1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.8503   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    1.8935   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.1071   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.0557   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    3.3393    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    3.6238    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    4.3299   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    5.6015    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    6.6068    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    7.8772    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    6.3293   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    7.3426   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    5.0800   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912    4.7810   -2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    4.1069   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -1.9811    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -2.8414    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -3.0866    3.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -2.4683    4.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -3.4277    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -4.2916    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -5.7090    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -3.6295   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -4.0910   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -2.3584   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -2.0196   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    0.1474    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.2297    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -2.8151    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.7468    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    1.4110    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    2.4167    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1196   -1.3398   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -3.5846   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -2.5034   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.2959   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.4631   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.8348   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    2.3239   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.6241    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    5.8308    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    8.1947    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762    7.1122   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    3.8542   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    3.0922   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.5348    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.3667    4.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -2.8272    4.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -2.6889    5.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -6.2203    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -6.1571    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -5.8875    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
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  9 23  1  0
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 37 38  1  0
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  5 40  2  0
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 44 45  1  0
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 44  3  1  0
 27  7  1  0
 39 31  1  0
 22 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
  9 52  1  0
 10 53  1  0
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 15 55  1  0
 17 56  1  0
 19 57  1  0
 21 58  1  0
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 36 67  1  0
 38 68  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₉H₃₀O₁₇

Average Molecular Weight

650.5383

Monoisotopic Molecular Weight

650.148299534

IUPAC Name

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

Traditional Name

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

CAS Registry Number

125288-23-5

SMILES

COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3

InChI Key

HGBGRHUFMIOHAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
1,2-diol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039312)
Cytoplasm (HMDB: HMDB0039312)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039312)

Source

Exogenous

Food

Food (HMDB: HMDB0039312)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039312)

Not Available

Nutrient (HMDB: HMDB0039312)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	269 - 271 °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	0.45 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.1 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.605	31661259
DarkChem	[M-H]-	240.141	31661259
DeepCCS	[M+H]+	231.387	30932474
DeepCCS	[M-H]-	229.562	30932474
DeepCCS	[M-2H]-	262.803	30932474
DeepCCS	[M+Na]+	236.993	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	238.9	32859911
AllCCS	[M+NH4]+	240.7	32859911
AllCCS	[M+Na]+	241.0	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	239.6	32859911
AllCCS	[M+HCOO]-	242.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	7479.8	Standard polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5300.4	Standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5683.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5609.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5563.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5666.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5624.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5613.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TMS,isomer #6	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5562.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #1	COC1=CC(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)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5368.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #10	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5240.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #11	COC1=CC(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)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5546.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #12	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5442.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #13	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5432.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #14	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5401.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #15	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5380.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #16	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5373.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #17	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5317.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #2	COC1=CC(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)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5312.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5438.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5397.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5309.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #6	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5256.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #7	COC1=CC(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)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5432.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #8	COC1=CC(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)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5381.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TMS,isomer #9	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5261.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5195.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #10	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5335.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #11	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5195.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #12	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5159.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #13	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5157.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #14	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5112.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #15	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5101.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #16	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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(OC)=C1OC	5058.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #17	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5317.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #18	COC1=CC(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)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5166.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #19	COC1=CC(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)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5188.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5277.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #20	COC1=CC(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)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5119.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #21	COC1=CC(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)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5152.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #22	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5083.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #23	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5034.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #24	COC1=CC(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)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5340.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #25	COC1=CC(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)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5317.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #26	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5283.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #27	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5249.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #28	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5251.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #29	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5210.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5247.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #30	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5197.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #4	COC1=CC(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)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5102.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #5	COC1=CC(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)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5077.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #6	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5246.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #7	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5207.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #8	COC1=CC(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)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(OC)=C1OC	5057.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,3TMS,isomer #9	COC1=CC(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)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OC)=C1OC	5029.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #1	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5808.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #2	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5794.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #3	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5912.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #4	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5856.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #5	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5812.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,1TBDMS,isomer #6	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC)=C1OC	5793.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #1	COC1=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5838.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #10	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC)=C1OC	5780.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #11	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5984.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #12	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5875.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #13	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC)=C1OC	5866.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #14	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5839.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #15	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC)=C1OC	5835.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #16	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5839.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #17	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5789.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #2	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5784.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #3	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5870.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #4	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5835.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #5	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5784.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #6	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC)=C1OC	5759.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #7	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5868.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #8	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC	5836.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside,2TBDMS,isomer #9	COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OC)=C1OC	5763.4	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 - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-0820901000-670a0d1b0e3902bd18b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside GC-MS (TMS_3_1) - 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 - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 10V, Positive-QTOF	splash10-0f80-0900303000-4dc68259784aef8d96f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 20V, Positive-QTOF	splash10-000i-0900000000-ca874a15c55078493e12	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 40V, Positive-QTOF	splash10-0fri-1900000000-57839cbcf5ee5bb1eeaf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 10V, Negative-QTOF	splash10-017j-0900303000-81fda794a9fcb714c436	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 20V, Negative-QTOF	splash10-014i-0900000000-abbfc33e0b7c1b425b9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 40V, Negative-QTOF	splash10-014i-1900000000-45fbbbaa9960ea8d4f61	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 10V, Negative-QTOF	splash10-0002-0200209000-2133828871c090f79e3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 20V, Negative-QTOF	splash10-003r-0912503000-600da7ebeb4f0cf1e852	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 40V, Negative-QTOF	splash10-016r-0900021000-df3af7bd420689de35ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 10V, Positive-QTOF	splash10-0udi-0900207000-4b9cf0ea4bcd73aff714	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 20V, Positive-QTOF	splash10-0f79-0900101000-ae6b973e8dc3fe018416	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside 40V, Positive-QTOF	splash10-0v00-2930110000-e279bf871864c5f43277	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018862

KNApSAcK ID

C00057839

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

131752606

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 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside (HMDB0039312)

MOL for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

3D MOL for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

3D SDF for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

3D-SDF for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

PDB for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

3D PDB for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

SMILES for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

INCHI for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

Structure for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

3D Structure for HMDB0039312 (3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra