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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:44 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039191

Secondary Accession Numbers

HMDB39191

Metabolite Identification

Common Name

1,2,4,6-Tetragalloyl-beta-D-glucopyranose

Description

1,2,4,6-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). 1,2,4,6-Tetragalloyl-beta-D-glucopyranose has been detected, but not quantified in, several different foods, such as pomegranates (Punica granatum), teas (Camellia sinensis), herbal tea, red tea, and black tea. This could make 1,2,4,6-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 1,2,4,6-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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M  END

HMDB0039191
     RDKit          3D
1,2,4,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    3.8626   -2.6716    0.4049 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>
HMDB0039191

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)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>
YXZYFHXWEOAXLF-UHFFFAOYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.5729

> <EXACT_MASS>
788.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.25609184244774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 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>
7.947505826007373

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.520813571991535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951488793553

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.98220000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039191
     RDKit          3D
1,2,4,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    3.8626   -2.6716    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 30 32  2  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  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
 35  5  1  0
 47 39  1  0
 56 48  1  0
 19 11  1  0
 32 24  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
 34 73  1  0
 35 74  1  0
 40 75  1  0
 42 76  1  0
 44 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      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  10.780   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      -6.668  11.550   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      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  11.550   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      -4.001  13.090   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     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -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      -8.002  10.780   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      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  10.780   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      -2.667  13.860   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     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -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      -8.002   9.240   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   28   53                                                  
CONECT   23   14   15   43                                                  
CONECT   24   16   17   44                                                  
CONECT   25   18   19   45                                                  
CONECT   26   20   21   46                                                  
CONECT   27   28   29   47                                                  
CONECT   28   22   27   54                                                  
CONECT   29   27   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    HMDB0039191
HETATM    1  O1  UNL     1       3.863  -2.672   0.405  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.040  -1.569  -0.210  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.973  -0.850  -0.724  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.686  -1.384  -0.541  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.594  -0.552  -1.120  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.611  -1.164  -0.887  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.579  -0.330  -0.313  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.751  -1.072  -0.198  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.319  -1.249   1.052  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.801  -0.756   2.086  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.552  -2.022   1.228  1.00  0.00           C  
HETATM   12  C7  UNL     1      -5.191  -2.597   0.151  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.346  -3.321   0.316  1.00  0.00           C  
HETATM   14  O6  UNL     1      -6.969  -3.893  -0.808  1.00  0.00           O  
HETATM   15  C9  UNL     1      -6.922  -3.507   1.558  1.00  0.00           C  
HETATM   16  O7  UNL     1      -8.096  -4.245   1.711  1.00  0.00           O  
HETATM   17  C10 UNL     1      -6.278  -2.930   2.631  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.836  -3.101   3.896  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.117  -2.201   2.472  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.732   0.841  -1.286  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.639   0.295  -2.588  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.644   0.443  -3.535  1.00  0.00           C  
HETATM   23  O10 UNL     1      -3.652   1.084  -3.199  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.450  -0.155  -4.842  1.00  0.00           C  
HETATM   25  C15 UNL     1      -1.311  -0.856  -5.162  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.108  -1.427  -6.390  1.00  0.00           C  
HETATM   27  O11 UNL     1       0.051  -2.114  -6.648  1.00  0.00           O  
HETATM   28  C17 UNL     1      -2.069  -1.308  -7.355  1.00  0.00           C  
HETATM   29  O12 UNL     1      -1.862  -1.891  -8.607  1.00  0.00           O  
HETATM   30  C18 UNL     1      -3.226  -0.616  -7.081  1.00  0.00           C  
HETATM   31  O13 UNL     1      -4.184  -0.512  -8.080  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.412  -0.040  -5.819  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.499   1.698  -1.087  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.207   2.487  -2.179  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.685   0.871  -0.624  1.00  0.00           C  
HETATM   36  O15 UNL     1       0.863   0.956   0.774  1.00  0.00           O  
HETATM   37  C22 UNL     1       1.980   1.536   1.328  1.00  0.00           C  
HETATM   38  O16 UNL     1       2.838   1.990   0.500  1.00  0.00           O  
HETATM   39  C23 UNL     1       2.214   1.650   2.750  1.00  0.00           C  
HETATM   40  C24 UNL     1       1.321   1.177   3.677  1.00  0.00           C  
HETATM   41  C25 UNL     1       1.580   1.304   5.041  1.00  0.00           C  
HETATM   42  O17 UNL     1       0.675   0.825   5.981  1.00  0.00           O  
HETATM   43  C26 UNL     1       2.738   1.908   5.475  1.00  0.00           C  
HETATM   44  O18 UNL     1       3.032   2.053   6.831  1.00  0.00           O  
HETATM   45  C27 UNL     1       3.631   2.380   4.559  1.00  0.00           C  
HETATM   46  O19 UNL     1       4.811   2.996   4.988  1.00  0.00           O  
HETATM   47  C28 UNL     1       3.365   2.249   3.195  1.00  0.00           C  
HETATM   48  C29 UNL     1       5.411  -1.090  -0.354  1.00  0.00           C  
HETATM   49  C30 UNL     1       5.674   0.090  -1.007  1.00  0.00           C  
HETATM   50  C31 UNL     1       6.979   0.588  -1.167  1.00  0.00           C  
HETATM   51  O20 UNL     1       7.187   1.782  -1.834  1.00  0.00           O  
HETATM   52  C32 UNL     1       8.057  -0.100  -0.667  1.00  0.00           C  
HETATM   53  O21 UNL     1       9.378   0.299  -0.768  1.00  0.00           O  
HETATM   54  C33 UNL     1       7.773  -1.302  -0.003  1.00  0.00           C  
HETATM   55  O22 UNL     1       8.849  -2.011   0.510  1.00  0.00           O  
HETATM   56  C34 UNL     1       6.491  -1.778   0.147  1.00  0.00           C  
HETATM   57  H1  UNL     1       1.460  -1.614   0.522  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.671  -2.374  -1.069  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.719  -0.495  -2.238  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.271   0.025   0.686  1.00  0.00           H  
HETATM   61  H5  UNL     1      -4.719  -2.439  -0.831  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.576  -3.777  -1.733  1.00  0.00           H  
HETATM   63  H7  UNL     1      -8.508  -4.637   0.877  1.00  0.00           H  
HETATM   64  H8  UNL     1      -6.416  -2.704   4.731  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.649  -1.766   3.360  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.672   1.383  -1.120  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.563  -0.929  -4.361  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.774  -2.211  -5.941  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.573  -1.799  -9.312  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.026  -0.001  -7.861  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.344   0.497  -5.649  1.00  0.00           H  
HETATM   72  H16 UNL     1      -0.754   2.396  -0.240  1.00  0.00           H  
HETATM   73  H17 UNL     1       0.110   3.404  -1.918  1.00  0.00           H  
HETATM   74  H18 UNL     1       1.573   1.331  -1.103  1.00  0.00           H  
HETATM   75  H19 UNL     1       0.396   0.694   3.364  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.190   0.374   5.654  1.00  0.00           H  
HETATM   77  H21 UNL     1       2.371   1.704   7.537  1.00  0.00           H  
HETATM   78  H22 UNL     1       5.039   3.109   5.951  1.00  0.00           H  
HETATM   79  H23 UNL     1       4.122   2.649   2.530  1.00  0.00           H  
HETATM   80  H24 UNL     1       4.859   0.684  -1.428  1.00  0.00           H  
HETATM   81  H25 UNL     1       8.115   2.131  -1.945  1.00  0.00           H  
HETATM   82  H26 UNL     1       9.663   1.142  -1.225  1.00  0.00           H  
HETATM   83  H27 UNL     1       8.673  -2.878   0.992  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.268  -2.710   0.662  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   48
CONECT    3    4
CONECT    4    5   57   58
CONECT    5    6   35   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   35   72
CONECT   34   73
CONECT   35   36   74
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   75
CONECT   41   42   43   43
CONECT   42   76
CONECT   43   44   45
CONECT   44   77
CONECT   45   46   47   47
CONECT   46   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

HMDB0039191
     RDKit          3D
1,2,4,6-Tetragalloyl-beta-D-glucopyranose
 84 88  0  0  0  0  0  0  0  0999 V2000
    3.8626   -2.6716    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.5690   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -0.8500   -0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.3837   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -0.5524   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.1637   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.3297   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.0720   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.2494    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.7561    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -2.0216    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -2.5972    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464   -3.3211    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9694   -3.8934   -0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -3.5073    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -4.2451    1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -2.9296    2.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -3.1010    3.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -2.2012    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    0.8409   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.2951   -2.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.4433   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.0836   -3.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.1549   -4.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.8555   -5.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.4270   -6.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -2.1138   -6.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -1.3082   -7.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.8912   -8.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -0.6164   -7.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -0.5120   -8.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -0.0402   -5.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.6983   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    2.4868   -2.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.8709   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.9561    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    1.5357    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.9895    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.6496    2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    1.1767    3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.3038    5.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.8246    5.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.9075    5.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    2.0534    6.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.3804    4.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    2.9959    4.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    2.2490    3.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -1.0895   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    0.0899   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789    0.5882   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    1.7816   -1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573   -0.1000   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    0.2992   -0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732   -1.3018   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487   -2.0110    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.7777    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.6144    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.3743   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.4946   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    0.0248    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -2.4387   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -3.7768   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -4.6366    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   -2.7041    4.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -1.7656    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    1.3831   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -0.9291   -4.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -2.2108   -5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -1.7992   -9.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -0.0010   -7.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    0.4971   -5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    2.3957   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    3.4037   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    1.3310   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.6943    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.3740    5.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.7035    7.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    3.1093    5.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.6494    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    0.6835   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147    2.1312   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627    1.1416   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726   -2.8783    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.7098    0.6617 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
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  7 20  1  0
 20 21  1  0
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 24 25  2  0
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 35  5  1  0
 47 39  1  0
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 32 24  1  0
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  4 58  1  0
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 18 64  1  0
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 33 72  1  0
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 51 81  1  0
 53 82  1  0
 55 83  1  0
 56 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₄H₂₈O₂₂

Average Molecular Weight

788.5729

Monoisotopic Molecular Weight

788.10722258

IUPAC Name

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

Traditional Name

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

CAS Registry Number

84297-49-4

SMILES

OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)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

YXZYFHXWEOAXLF-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039191)
Cell membrane (HMDB: HMDB0039191)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039191)

Source

Exogenous

Exogenous (HMDB: HMDB0039191)

Food

Food (HMDB: HMDB0039191)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039191)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039191)
Adrenergic agent (HMDB: HMDB0039191)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Beta-blocker (HMDB: HMDB0039191)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °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	0.76 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	73.26 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]+	262.176	30932474
DeepCCS	[M-H]-	260.219	30932474
DeepCCS	[M-2H]-	293.987	30932474
DeepCCS	[M+Na]+	268.115	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6767 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	197.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1995.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	95.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	800.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	595.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1019.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	861.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	298.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1944.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	588.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	854.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4,6-Tetragalloyl-beta-D-glucopyranose	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	9611.1	Standard polar	33892256
1,2,4,6-Tetragalloyl-beta-D-glucopyranose	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6035.2	Standard non polar	33892256
1,2,4,6-Tetragalloyl-beta-D-glucopyranose	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	7369.5	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 - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-0402029000-ceeb55049d1713fa84bd	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-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 - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gbi-0500309400-319d886944bf5af9fa38	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uxr-0900607300-d7854aab60e2ce429a93	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0uk9-0900404100-5d6f96b298444c112550	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0900005400-ff51c25ad7a8114724b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0900202000-81e494aa90cdc77c195d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-0900000000-c59ea1ad0fe238ad519e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-014j-0100609100-e5e0e78b7879c639da1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0ue9-0900204700-97485bc8b356f36731f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-0920301200-648709a8ea0b0cfea2a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-000i-0000003900-efa9035d3bdb141c680d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0901106500-2795e760d680867062fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,6-Tetragalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-00or-0900001300-3080381d50788e4d3c68	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018719

KNApSAcK ID

C00035452

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

14464350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

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

Reactions

1,2,4,6-Tetragalloyl-beta-D-glucopyranose → 1,4,6-Trigalloyl-beta-D-glucopyranose	details
1,2,4,6-Tetragalloyl-beta-D-glucopyranose → 1,2,4-Trigalloyl-beta-D-glucopyranose	details

Showing metabocard for 1,2,4,6-Tetragalloyl-beta-D-glucopyranose (HMDB0039191)

MOL for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

PDB for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

SMILES for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

INCHI for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

Structure for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039191 (1,2,4,6-Tetragalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions