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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:00 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038728

Secondary Accession Numbers

HMDB38728

Metabolite Identification

Common Name

beta-Glucogallin

Description

beta-Glucogallin, also known as β-glucogallin, 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). beta-Glucogallin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. beta-Glucogallin has also been detected, but not quantified in, green vegetables. This could make beta-glucogallin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on beta-Glucogallin.

Structure

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

HMDB0038728
     RDKit          3D
beta-Glucogallin
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0020   -1.3377    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.6325    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.1427   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.4270    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.7958    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.6107    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    1.9575    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    2.6028    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.3114    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.4779    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.5231   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.7256   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -1.1054   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.4789   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.3437    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.4441   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.7582   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.5608   -2.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2720   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195    0.5774   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.5154    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.0104    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.8397    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.0651    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.1961    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    1.8573    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    2.6401    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4148   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.2057    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -2.0175    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.1842   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.6616   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.9096   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.9306   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.8395   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    1.9295   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.2348   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -1.5809    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.4507    1.8139 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 05061310362D          

 23 24  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038728

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2

> <INCHI_KEY>
GDVRUDXLQBVIKP-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.689692495296914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.3479353343333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.239000622653721

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08270189454248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938238798306

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.68809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucogallin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038728
     RDKit          3D
beta-Glucogallin
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0020   -1.3377    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.6325    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.1427   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.4270    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.7958    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.6107    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    1.9575    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    2.6028    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.3114    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.4779    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.5231   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.7256   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -1.1054   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.4789   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.3437    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.4441   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.7582   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.5608   -2.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2720   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195    0.5774   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.5154    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.0104    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.8397    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.0651    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.1961    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    1.8573    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    2.6401    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4148   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.2057    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -2.0175    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.1842   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.6616   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.9096   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.9306   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.8395   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    1.9295   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.2348   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -1.5809    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.4507    1.8139 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    7   14                                                       
CONECT    4    1    2   12                                                  
CONECT    5    1    8   15                                                  
CONECT    6    2    8   16                                                  
CONECT    7    3    9   22                                                  
CONECT    8    5    6   17                                                  
CONECT    9    7   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   13   20                                                  
CONECT   12    4   21   23                                                  
CONECT   13   11   22   23                                                  
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22    7   13                                                       
CONECT   23   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038728
HETATM    1  O1  UNL     1       1.002  -1.338   1.524  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.266  -0.632   0.536  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.231  -0.143  -0.215  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.085  -0.427   0.119  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.714   0.796   0.409  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.920   0.611   1.069  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.586   1.957   1.258  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.846   2.603   0.063  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.850  -0.311   0.321  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.032  -1.478   1.017  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.264  -0.523  -1.055  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.207   0.726  -1.671  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.866  -1.105  -0.976  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.026  -2.479  -0.740  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.645  -0.344   0.198  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.912   0.444  -0.907  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.189   0.758  -1.286  1.00  0.00           C  
HETATM   18  O8  UNL     1       4.449   1.561  -2.412  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.236   0.272  -0.539  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.519   0.577  -0.906  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.977  -0.515   0.565  1.00  0.00           C  
HETATM   22  O10 UNL     1       6.044  -1.010   1.325  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.702  -0.840   0.959  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.102  -1.065   1.025  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.744   0.196   2.071  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.555   1.857   1.795  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.968   2.640   1.872  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.297   3.415  -0.081  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.838   0.206   0.154  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.794  -2.018   0.721  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.898  -1.184  -1.684  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.497   0.662  -2.609  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.395  -0.910  -1.968  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.165  -2.931  -0.555  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.093   0.840  -1.512  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.695   1.930  -2.976  1.00  0.00           H  
HETATM   37  H14 UNL     1       7.313   0.235  -0.377  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.915  -1.581   2.129  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.459  -1.451   1.814  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   24
CONECT    5    6
CONECT    6    7    9   25
CONECT    7    8   26   27
CONECT    8   28
CONECT    9   10   11   29
CONECT   10   30
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   34
CONECT   15   16   16   23
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0038728
     RDKit          3D
beta-Glucogallin
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0020   -1.3377    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.6325    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.1427   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.4270    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.7958    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.6107    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    1.9575    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    2.6028    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.3114    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.4779    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.5231   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.7256   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -1.1054   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.4789   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.3437    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.4441   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.7582   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.5608   -2.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2720   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195    0.5774   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.5154    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.0104    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.8397    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.0651    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.1961    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    1.8573    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    2.6401    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4148   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.2057    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -2.0175    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.1842   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.6616   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.9096   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.9306   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.8395   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    1.9295   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.2348   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -1.5809    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.4507    1.8139 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Glucogallin	Generator
Β-glucogallin	Generator
1-Galloyl-glucose	HMDB
1-Galloylglucose	HMDB
1-O-(3,4,5-Trihydroxybenzoyl)-beta-D-glucopyranose	HMDB
1-O-Galloyl-b-D-glucopyranose	HMDB
beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate)	HMDB
D-Glucose 1-(3,4,5-trihydroxybenzoate)	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoic acid	Generator
1-Glucosyl gallic acid	Generator
1-O-Galloylglucose	MeSH
Galloylglucose	MeSH
1-O-Galloyl-beta-D-glucose	MeSH
Glucogallin	MeSH

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

glucogallin

CAS Registry Number

13405-60-2

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2

InChI Key

GDVRUDXLQBVIKP-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
Hexose monosaccharide
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
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (1-O-GALLOYL-BETA-D-GLUCOSE )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 206 °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	22.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.69 m³·mol⁻¹	ChemAxon
Polarizability	30.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.542	31661259
DarkChem	[M-H]-	171.965	31661259
DeepCCS	[M+H]+	171.731	30932474
DeepCCS	[M-H]-	169.373	30932474
DeepCCS	[M-2H]-	203.367	30932474
DeepCCS	[M+Na]+	178.594	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	178.0	32859911
AllCCS	[M+Na]+	178.8	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Glucogallin	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4793.4	Standard polar	33892256
beta-Glucogallin	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3405.3	Standard non polar	33892256
beta-Glucogallin	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	2968.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Glucogallin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3218.3	Semi standard non polar	33892256
beta-Glucogallin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	3206.0	Semi standard non polar	33892256
beta-Glucogallin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O	3166.4	Semi standard non polar	33892256
beta-Glucogallin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O	3251.8	Semi standard non polar	33892256
beta-Glucogallin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3241.7	Semi standard non polar	33892256
beta-Glucogallin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3240.1	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3096.0	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3049.6	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O	3044.7	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O	3050.3	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O	3044.4	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3132.2	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #15	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3133.9	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	3048.5	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3149.5	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3134.0	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3146.5	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3062.5	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3043.2	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3075.5	Semi standard non polar	33892256
beta-Glucogallin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3082.9	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2947.5	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3123.1	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3074.6	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2948.5	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2964.3	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2959.8	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2947.6	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2971.6	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2977.2	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2946.9	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2959.1	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2915.6	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2941.4	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2946.5	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2948.9	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2956.1	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2962.6	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3081.8	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2977.8	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2944.1	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2964.5	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2947.5	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2966.8	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2943.8	Semi standard non polar	33892256
beta-Glucogallin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3085.7	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2870.2	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2930.0	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2918.2	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2974.1	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2927.1	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3105.2	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2933.0	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2930.1	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2901.9	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2937.0	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2910.4	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2911.7	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2919.2	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2927.6	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2899.0	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2917.2	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2899.6	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2902.7	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2923.0	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2909.5	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2883.8	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2891.4	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2884.4	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2919.8	Semi standard non polar	33892256
beta-Glucogallin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2986.5	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2892.1	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2971.9	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2964.1	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2903.3	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2889.4	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2910.8	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2915.8	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2900.7	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2894.2	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2886.8	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2926.0	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2964.4	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.4	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2913.8	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2946.3	Semi standard non polar	33892256
beta-Glucogallin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2924.4	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2923.7	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2947.5	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2941.7	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.7	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2948.3	Semi standard non polar	33892256
beta-Glucogallin,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2904.2	Semi standard non polar	33892256
beta-Glucogallin,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.2	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3514.1	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	3465.1	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O	3432.8	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O	3501.0	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3490.6	Semi standard non polar	33892256
beta-Glucogallin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3493.9	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3532.0	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3523.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3565.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3561.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3556.3	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3585.5	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3598.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3581.4	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	3526.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3593.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3585.9	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3585.8	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3551.7	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3551.3	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3551.9	Semi standard non polar	33892256
beta-Glucogallin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3556.6	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3656.7	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3734.4	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3682.1	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3644.8	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3647.5	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3698.0	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3661.8	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3661.8	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3706.7	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3672.2	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3680.0	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3629.5	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3655.2	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3671.1	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3689.9	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3696.3	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3708.4	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3687.3	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3629.1	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3649.6	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3630.4	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3681.6	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3698.3	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3689.0	Semi standard non polar	33892256
beta-Glucogallin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3684.1	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3750.7	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3808.0	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3853.6	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3909.9	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3867.5	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3861.6	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3766.7	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3840.8	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3798.2	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3835.1	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3793.0	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3807.2	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3778.1	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3848.3	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3803.8	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3794.5	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3772.0	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3831.3	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3842.0	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3819.9	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3773.6	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3805.9	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3784.1	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3794.2	Semi standard non polar	33892256
beta-Glucogallin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3834.3	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 - beta-Glucogallin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-7913000000-39279afbe88750f52f0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Glucogallin GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2603009000-97d286b5c38eafa33931	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Glucogallin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Glucogallin 6V, Negative-QTOF	splash10-014i-0900000000-b49d9bd12f4c2e82db32	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Positive-QTOF	splash10-0fk9-0902000000-0c84b6c8e74dfd13d3a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Positive-QTOF	splash10-0udi-0900000000-03973e83a0db08c1b5a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Positive-QTOF	splash10-0ufr-2900000000-4cad2ae123289e57d139	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Negative-QTOF	splash10-0gc0-1904000000-f28c95d9eb0300138627	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Negative-QTOF	splash10-02t9-2901000000-9b510243388f6158b7cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Negative-QTOF	splash10-016u-7900000000-21d7773cb744645d8c25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Positive-QTOF	splash10-001j-0609000000-77163b65b4960d87626c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Positive-QTOF	splash10-0uea-1930000000-52a8aabde2c631d0f821	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Positive-QTOF	splash10-0pb9-6920000000-3cab23f2d06168990463	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Negative-QTOF	splash10-00o0-0905000000-3ea0bd89e280924a7830	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Negative-QTOF	splash10-0lgi-2901000000-f508299e5e64087f0474	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Negative-QTOF	splash10-00tb-5900000000-31a1130332ca97e02e9d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018137

KNApSAcK ID

C00038195

Chemspider ID

3818711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glucogallin

METLIN ID

Not Available

PubChem Compound

4628122

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. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

beta-Glucogallin → 6-[2,3-dihydroxy-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
beta-Glucogallin → 6-[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

beta-Glucogallin → [2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid	details

Showing metabocard for beta-Glucogallin (HMDB0038728)

MOL for HMDB0038728 (beta-Glucogallin)

3D MOL for HMDB0038728 (beta-Glucogallin)

3D SDF for HMDB0038728 (beta-Glucogallin)

3D-SDF for HMDB0038728 (beta-Glucogallin)

PDB for HMDB0038728 (beta-Glucogallin)

3D PDB for HMDB0038728 (beta-Glucogallin)

SMILES for HMDB0038728 (beta-Glucogallin)

INCHI for HMDB0038728 (beta-Glucogallin)

Structure for HMDB0038728 (beta-Glucogallin)

3D Structure for HMDB0038728 (beta-Glucogallin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions