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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:31 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039188

Secondary Accession Numbers

HMDB39188

Metabolite Identification

Common Name

1,2,3,6-Tetragalloyl-beta-D-glucopyranose

Description

1,2,3,6-Tetragalloyl-beta-D-glucopyranose 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). 1,2,3,6-Tetragalloyl-beta-D-glucopyranose has been detected, but not quantified in, beverages and fruits. This could make 1,2,3,6-tetragalloyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,6-Tetragalloyl-beta-D-glucopyranose.

Structure

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


  Mrv0541 05061310552D          

 56 60  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 33  1  0  0  0  0
 56 34  1  0  0  0  0
M  END

HMDB0039188
     RDKit          3D
1,2,3,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1965    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310552D          

 56 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039188

> <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)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

> <INCHI_KEY>
RATQVALKDAUZBW-UHFFFAOYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.5729

> <EXACT_MASS>
788.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.65779902027674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.4058763166666672

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.947476786811014

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.520785448176891

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951580892507

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.98220000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039188
     RDKit          3D
1,2,3,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1965    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5592    1.0253   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    1.3531   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.9528   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.5349   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2241    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4702    3.2125   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    4.0716    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2179   -1.1079   -0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 20  1  0
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 30 32  2  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 33 46  1  0
 46 47  1  0
  2 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 46  5  1  0
 56 48  1  0
 19 11  1  0
 32 24  1  0
 45 37  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
 12 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
 49 80  1  0
 51 81  1  0
 53 82  1  0
 55 83  1  0
 56 84  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
CONECT    1   10   14                                                       
CONECT    2   10   15                                                       
CONECT    3   11   16                                                       
CONECT    4   11   17                                                       
CONECT    5   12   18                                                       
CONECT    6   12   19                                                       
CONECT    7   13   20                                                       
CONECT    8   13   21                                                       
CONECT    9   22   52                                                       
CONECT   10    1    2   30                                                  
CONECT   11    3    4   31                                                  
CONECT   12    5    6   32                                                  
CONECT   13    7    8   33                                                  
CONECT   14    1   23   35                                                  
CONECT   15    2   23   36                                                  
CONECT   16    3   24   37                                                  
CONECT   17    4   24   38                                                  
CONECT   18    5   25   39                                                  
CONECT   19    6   25   40                                                  
CONECT   20    7   26   41                                                  
CONECT   21    8   26   42                                                  
CONECT   22    9   27   53                                                  
CONECT   23   14   15   43                                                  
CONECT   24   16   17   44                                                  
CONECT   25   18   19   45                                                  
CONECT   26   20   21   46                                                  
CONECT   27   22   28   47                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   34   55                                                  
CONECT   30   10   48   52                                                  
CONECT   31   11   49   54                                                  
CONECT   32   12   50   55                                                  
CONECT   33   13   51   56                                                  
CONECT   34   29   53   56                                                  
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    9   30                                                       
CONECT   53   22   34                                                       
CONECT   54   28   31                                                       
CONECT   55   29   32                                                       
CONECT   56   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0039188
HETATM    1  O1  UNL     1       4.212   2.196   0.597  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.952   1.407  -0.037  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.559   1.025  -1.275  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.441   1.353  -2.010  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.111   0.953  -1.449  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.891   1.535  -0.240  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.697   1.224   0.357  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.444   1.761  -0.227  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.273   2.633   0.462  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.939   2.916   1.658  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.470   3.212  -0.117  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.299   4.072   0.564  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.439   4.613  -0.020  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.274   5.476   0.661  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.759   4.285  -1.320  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.890   4.808  -1.931  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.943   3.425  -2.024  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.263   3.100  -3.320  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.803   2.895  -1.414  1.00  0.00           C  
HETATM   20  C12 UNL     1       0.650  -0.282   0.560  1.00  0.00           C  
HETATM   21  O9  UNL     1      -0.427  -0.686   1.339  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.289  -1.218   2.608  1.00  0.00           C  
HETATM   23  O10 UNL     1       0.884  -1.322   3.033  1.00  0.00           O  
HETATM   24  C14 UNL     1      -1.457  -1.621   3.373  1.00  0.00           C  
HETATM   25  C15 UNL     1      -2.710  -1.467   2.827  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.853  -1.848   3.543  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.072  -1.664   2.932  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.698  -2.375   4.795  1.00  0.00           C  
HETATM   29  O12 UNL     1      -4.839  -2.753   5.506  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.436  -2.521   5.325  1.00  0.00           C  
HETATM   31  O13 UNL     1      -2.311  -3.057   6.593  1.00  0.00           O  
HETATM   32  C19 UNL     1      -1.295  -2.150   4.630  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.852  -1.073  -0.685  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.236  -1.083  -1.578  1.00  0.00           O  
HETATM   35  C21 UNL     1      -0.879  -2.254  -1.967  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.456  -3.328  -1.491  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.006  -2.269  -2.892  1.00  0.00           C  
HETATM   38  C23 UNL     1      -2.525  -1.126  -3.459  1.00  0.00           C  
HETATM   39  C24 UNL     1      -3.598  -1.185  -4.333  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.106  -0.023  -4.894  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.175  -2.380  -4.661  1.00  0.00           C  
HETATM   42  O17 UNL     1      -5.248  -2.414  -5.539  1.00  0.00           O  
HETATM   43  C26 UNL     1      -3.678  -3.537  -4.111  1.00  0.00           C  
HETATM   44  O18 UNL     1      -4.265  -4.754  -4.444  1.00  0.00           O  
HETATM   45  C27 UNL     1      -2.604  -3.462  -3.237  1.00  0.00           C  
HETATM   46  C28 UNL     1       2.057  -0.560  -1.411  1.00  0.00           C  
HETATM   47  O19 UNL     1       3.218  -1.108  -0.864  1.00  0.00           O  
HETATM   48  C29 UNL     1       6.177   0.969   0.624  1.00  0.00           C  
HETATM   49  C30 UNL     1       6.994   0.101  -0.070  1.00  0.00           C  
HETATM   50  C31 UNL     1       8.187  -0.366   0.493  1.00  0.00           C  
HETATM   51  O20 UNL     1       8.987  -1.239  -0.233  1.00  0.00           O  
HETATM   52  C32 UNL     1       8.542   0.052   1.757  1.00  0.00           C  
HETATM   53  O21 UNL     1       9.741  -0.416   2.324  1.00  0.00           O  
HETATM   54  C33 UNL     1       7.715   0.926   2.449  1.00  0.00           C  
HETATM   55  O22 UNL     1       8.123   1.312   3.716  1.00  0.00           O  
HETATM   56  C34 UNL     1       6.530   1.387   1.885  1.00  0.00           C  
HETATM   57  H1  UNL     1       3.414   2.488  -2.060  1.00  0.00           H  
HETATM   58  H2  UNL     1       3.534   1.076  -3.099  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.267   1.253  -2.128  1.00  0.00           H  
HETATM   60  H4  UNL     1       0.771   1.635   1.411  1.00  0.00           H  
HETATM   61  H5  UNL     1      -3.069   4.340   1.577  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.141   5.782   1.605  1.00  0.00           H  
HETATM   63  H7  UNL     1      -6.113   4.560  -2.883  1.00  0.00           H  
HETATM   64  H8  UNL     1      -3.660   2.470  -3.830  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.209   2.229  -2.022  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.573  -0.488   1.186  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.846  -1.052   1.838  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.975  -1.883   3.306  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.773  -2.665   5.161  1.00  0.00           H  
HETATM   70  H14 UNL     1      -1.448  -3.211   7.080  1.00  0.00           H  
HETATM   71  H15 UNL     1      -0.319  -2.269   5.055  1.00  0.00           H  
HETATM   72  H16 UNL     1       1.112  -2.121  -0.349  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.083  -0.171  -3.212  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.884  -0.029  -5.533  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.714  -3.246  -5.820  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.914  -5.618  -4.049  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.212  -4.375  -2.803  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.004  -0.909  -2.463  1.00  0.00           H  
HETATM   79  H23 UNL     1       3.051  -1.931  -0.338  1.00  0.00           H  
HETATM   80  H24 UNL     1       6.762  -0.259  -1.065  1.00  0.00           H  
HETATM   81  H25 UNL     1       9.843  -1.567   0.183  1.00  0.00           H  
HETATM   82  H26 UNL     1      10.039  -0.143   3.230  1.00  0.00           H  
HETATM   83  H27 UNL     1       7.533   1.948   4.237  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.898   2.061   2.427  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   48
CONECT    3    4
CONECT    4    5   57   58
CONECT    5    6   46   59
CONECT    6    7
CONECT    7    8   20   60
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16   17
CONECT   16   63
CONECT   17   18   19   19
CONECT   18   64
CONECT   19   65
CONECT   20   21   33   66
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   67
CONECT   26   27   28   28
CONECT   27   68
CONECT   28   29   30
CONECT   29   69
CONECT   30   31   32   32
CONECT   31   70
CONECT   32   71
CONECT   33   34   46   72
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   73
CONECT   39   40   41   41
CONECT   40   74
CONECT   41   42   43
CONECT   42   75
CONECT   43   44   45   45
CONECT   44   76
CONECT   45   77
CONECT   46   47   78
CONECT   47   79
CONECT   48   49   49   56
CONECT   49   50   80
CONECT   50   51   52   52
CONECT   51   81
CONECT   52   53   54
CONECT   53   82
CONECT   54   55   56   56
CONECT   55   83
CONECT   56   84
END

HMDB0039188
     RDKit          3D
1,2,3,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1965    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    1.4068   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.0253   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    1.3531   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.9528   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.5349   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2241    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.7615   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.6326    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.9159    1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    3.2125   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    4.0716    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    4.6126   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    5.4758    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    4.2847   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    4.8081   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    3.4247   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    3.0995   -3.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    2.8951   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.2818    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.6860    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.2179    2.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -1.3222    3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.6211    3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -1.4674    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.8480    3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -1.6640    2.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -2.3749    4.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393   -2.7528    5.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -2.5213    5.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -3.0573    6.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -2.1500    4.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -1.0734   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.0833   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -2.2539   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -3.3278   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -2.2686   -2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -1.1256   -3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.1845   -4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -0.0226   -4.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -2.3799   -4.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -2.4139   -5.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -3.5366   -4.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -4.7537   -4.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.4620   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.5603   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -1.1079   -0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    0.9689    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    0.1009   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   -0.3656    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -1.2389   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    0.0523    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.4163    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    0.9256    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225    1.3121    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296    1.3867    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    2.4884   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    1.0756   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    1.2525   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    1.6355    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    4.3403    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    5.7825    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    4.5601   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    2.4699   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    2.2287   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.4883    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -1.0517    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -1.8831    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -2.6655    5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -3.2108    7.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -2.2693    5.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -2.1213   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.1715   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.0292   -5.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -3.2461   -5.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -5.6181   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -4.3750   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.9090   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.9308   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.2587   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434   -1.5670    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -0.1426    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    1.9483    4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    2.0611    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,6-Tetragalloyl-b-D-glucopyranose	Generator
1,2,3,6-Tetragalloyl-β-D-glucopyranose	Generator
1,2,3,6-Tetra-O-gallose-beta-D-glucopyranose	HMDB
1,2,3,6-Tetra-O-galloyl-b-D-glucose	HMDB
1,2,3,6-Tetra-O-galloyl-beta-D-glucose	HMDB
1,2,3,6-Tetragalloylglucose	HMDB, MeSH
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose	HMDB
1236-TETRAKIS-O-galloyl-beta-D-glucos	HMDB
[3-Hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator
1,2,3,6-TGG	MeSH

Chemical Formula

C₃₄H₂₈O₂₂

Average Molecular Weight

788.5729

Monoisotopic Molecular Weight

788.10722258

IUPAC Name

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

Traditional Name

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

CAS Registry Number

79886-50-3

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)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

InChI Key

RATQVALKDAUZBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039188)

Cellular substructure

Membrane (HMDB: HMDB0039188)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039188)

Source

Exogenous

Food

Food (HMDB: HMDB0039188)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0039188)

Not Available

Nutrient (HMDB: HMDB0039188)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	20.95 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	2.86	ALOGPS
logP	3.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.98 m³·mol⁻¹	ChemAxon
Polarizability	73.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.149	30932474
DeepCCS	[M-H]-	260.425	30932474
DeepCCS	[M-2H]-	294.456	30932474
DeepCCS	[M+Na]+	268.361	30932474
AllCCS	[M+H]+	254.5	32859911
AllCCS	[M+H-H2O]+	254.3	32859911
AllCCS	[M+NH4]+	254.6	32859911
AllCCS	[M+Na]+	254.6	32859911
AllCCS	[M-H]-	253.6	32859911
AllCCS	[M+Na-2H]-	256.3	32859911
AllCCS	[M+HCOO]-	259.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,6-Tetragalloyl-beta-D-glucopyranose	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)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	9742.1	Standard polar	33892256
1,2,3,6-Tetragalloyl-beta-D-glucopyranose	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)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6086.2	Standard non polar	33892256
1,2,3,6-Tetragalloyl-beta-D-glucopyranose	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)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7378.3	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 - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0401119000-4eeb78829748b6bd939f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	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 - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gbi-0500309400-32017fa445c27d7e1cf1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0udi-0900405200-156d69f343185ea2f978	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0uk9-0900403100-d85fa1b0411b5ab0271f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gbi-0500309400-32017fa445c27d7e1cf1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0udi-0900405200-156d69f343185ea2f978	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0uk9-0900403100-d85fa1b0411b5ab0271f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0900106400-ef8443593065edc36b58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0900202000-2381bde2f7a8bff9ce24	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-0900000000-e4c8dfde9b2264a61535	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0900106400-ef8443593065edc36b58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0900202000-2381bde2f7a8bff9ce24	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-0900000000-e4c8dfde9b2264a61535	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0uxs-0700819100-6d041ddecf07c0570002	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uys-0500305900-5600b2e87a9664972f63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0uxr-1910402500-556353ab15a13b699c34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0800209800-531be5e6ecc8522b9b02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014j-0900715400-5b854d2e66624f7bafb5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,6-Tetragalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-00pi-0900203600-aa47ddbaae9795a8794c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5153644

PDB ID

Not Available

ChEBI ID

17527

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1495421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

1,2,3,6-Tetragalloyl-beta-D-glucopyranose → 1,2,6-Trigalloyl-beta-D-glucopyranose	details

Showing metabocard for 1,2,3,6-Tetragalloyl-beta-D-glucopyranose (HMDB0039188)

MOL for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

PDB for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

SMILES for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

INCHI for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

Structure for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039188 (1,2,3,6-Tetragalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions