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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:36 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038912

Secondary Accession Numbers

HMDB38912

Metabolite Identification

Common Name

4-Glucosyl gallate

Description

4-Glucosyl gallate 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). 4-Glucosyl gallate has been detected, but not quantified in, green vegetables. This could make 4-glucosyl gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Glucosyl gallate.

Structure

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

HMDB0038912
     RDKit          3D
4-Glucosyl gallate
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.4571    0.6659    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.2661    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.2713   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.3517    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.4374   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.8616   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    2.5280   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    0.4727   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -0.7471    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.5395    0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.6982    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -1.1834    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.7797    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -2.6819    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.3768    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.9202    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    1.0215    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.5663    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.5976   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.7348   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    0.0547   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.3860   -2.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.0417   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.0479    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.1035   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.9365   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.3283    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    2.2252   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   -1.2388   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -1.1827    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.6646    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -0.8302    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -2.0106   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -3.1834   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.2796    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9045    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    0.4688   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.3243   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4758   -1.6817 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
  5  8  1  0
  8  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
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 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 05061310442D          

 23 24  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  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 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038912

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

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

> <INCHI_KEY>
IIXWHYFHBRXWOP-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4470314376442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.3479353343333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.994871397664038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102915630261753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981803551883039

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.68809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038912
     RDKit          3D
4-Glucosyl gallate
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.4571    0.6659    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.2661    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.2713   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.3517    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.4374   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.8616   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    2.5280   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    0.4727   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -0.7471    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.5395    0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.6982    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -1.1834    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.7797    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -2.6819    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.3768    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.9202    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    1.0215    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.5663    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.5976   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.7348   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    0.0547   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.3860   -2.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.0417   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.0479    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.1035   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.9365   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.3283    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    2.2252   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   -1.2388   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -1.1827    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.6646    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -0.8302    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -2.0106   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -3.1834   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.2796    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9045    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    0.4688   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.3243   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4758   -1.6817 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
  5  8  1  0
  8  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
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   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   11   22                                                  
CONECT    8    5    6   17                                                  
CONECT    9   10   11   18                                                  
CONECT   10    9   13   19                                                  
CONECT   11    7    9   23                                                  
CONECT   12    4   20   23                                                  
CONECT   13   10   21   22                                                  
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    7   13                                                       
CONECT   23   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038912
HETATM    1  O1  UNL     1       0.457   0.666   1.776  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.847   0.266   0.640  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.111  -0.271  -0.208  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.433  -0.352   0.205  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.386   0.437  -0.687  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.903   1.862  -0.865  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.861   2.528  -1.627  1.00  0.00           O  
HETATM    8  O4  UNL     1      -3.600   0.473  -0.040  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.175  -0.747   0.187  1.00  0.00           C  
HETATM   10  O5  UNL     1      -5.403  -0.540   0.813  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.293  -1.698   0.968  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.983  -1.183   2.223  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.972  -1.780   0.194  1.00  0.00           C  
HETATM   14  O7  UNL     1      -1.098  -2.682   0.741  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.253   0.377   0.261  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.152   0.920   1.151  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.476   1.022   0.788  1.00  0.00           C  
HETATM   18  O8  UNL     1       5.393   1.566   1.672  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.964   0.598  -0.451  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.307   0.735  -0.737  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.057   0.055  -1.336  1.00  0.00           C  
HETATM   22  O10 UNL     1       4.482  -0.386  -2.586  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.729  -0.042  -0.958  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.604   0.048   1.240  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.481  -0.104  -1.649  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.891   1.936  -1.267  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.951   2.328   0.156  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.740   2.225  -2.566  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.333  -1.239  -0.815  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.596  -1.183   1.515  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.810  -2.665   1.002  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.840  -0.830   2.606  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.246  -2.011  -0.861  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.673  -3.183  -0.024  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.875   1.280   2.139  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.169   1.905   2.584  1.00  0.00           H  
HETATM   37  H14 UNL     1       6.750   0.469  -1.577  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.436  -0.324  -2.874  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.039  -0.476  -1.682  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   24
CONECT    5    6    8   25
CONECT    6    7   26   27
CONECT    7   28
CONECT    8    9
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

HMDB0038912
     RDKit          3D
4-Glucosyl gallate
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.4571    0.6659    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.2661    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.2713   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.3517    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.4374   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.8616   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    2.5280   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    0.4727   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -0.7471    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.5395    0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.6982    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -1.1834    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.7797    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -2.6819    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.3768    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.9202    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    1.0215    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.5663    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.5976   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.7348   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    0.0547   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.3860   -2.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.0417   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.0479    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.1035   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.9365   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.3283    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    2.2252   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   -1.2388   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -1.1827    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.6646    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -0.8302    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -2.0106   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -3.1834   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.2796    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9045    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    0.4688   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.3243   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4758   -1.6817 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
  5  8  1  0
  8  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
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 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
4-Glucosyl gallic acid	Generator
4,5,6-Trihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

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

Traditional Name

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

CAS Registry Number

84274-52-2

SMILES

OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

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

InChI Key

IIXWHYFHBRXWOP-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
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Hemiacetal
Secondary alcohol
Carboxylic acid ester
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038912)
Cytoplasm (HMDB: HMDB0038912)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038912)

Source

Exogenous

Exogenous (HMDB: HMDB0038912)

Food

Food (HMDB: HMDB0038912)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038912)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038912)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 °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	22.2 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.1	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	30.45 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]+	176.345	31661259
DarkChem	[M-H]-	173.334	31661259
DeepCCS	[M+H]+	178.849	30932474
DeepCCS	[M-H]-	176.491	30932474
DeepCCS	[M-2H]-	209.933	30932474
DeepCCS	[M+Na]+	185.219	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
4-Glucosyl gallate	OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4756.3	Standard polar	33892256
4-Glucosyl gallate	OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3457.0	Standard non polar	33892256
4-Glucosyl gallate	OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	2953.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Glucosyl gallate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3198.2	Semi standard non polar	33892256
4-Glucosyl gallate,1TMS,isomer #2	C[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3232.1	Semi standard non polar	33892256
4-Glucosyl gallate,1TMS,isomer #3	C[Si](C)(C)OC1C(O)OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3220.9	Semi standard non polar	33892256
4-Glucosyl gallate,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(O)OC(CO)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3227.1	Semi standard non polar	33892256
4-Glucosyl gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O)=C1O	3186.7	Semi standard non polar	33892256
4-Glucosyl gallate,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O)C2O)C=C1O	3164.6	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3144.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3060.4	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O)C=C1O	3040.5	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #12	C[Si](C)(C)OC1C(O)OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3139.6	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3072.1	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C)C=C1O	3034.3	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3084.0	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3055.2	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3136.1	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3154.1	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #4	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	3109.6	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3072.4	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3079.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O)C=C1O	3063.4	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #8	C[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3122.4	Semi standard non polar	33892256
4-Glucosyl gallate,2TMS,isomer #9	C[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3145.5	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3065.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2983.6	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2949.1	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2973.0	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2942.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2973.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2962.5	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2956.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2954.1	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #18	C[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3076.0	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2969.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3055.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2959.9	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2946.3	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2946.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2942.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2923.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2959.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2981.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2956.0	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3073.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #6	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2965.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #7	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2955.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2985.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2941.8	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	2995.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2903.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2890.4	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #12	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2892.8	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #13	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2871.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #14	C[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2905.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2926.0	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2935.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2912.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2941.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2914.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2903.4	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2922.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2911.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2912.2	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2891.4	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2904.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2886.2	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2893.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2900.2	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2899.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2921.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2895.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2924.4	Semi standard non polar	33892256
4-Glucosyl gallate,4TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2905.2	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2873.3	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2884.1	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2873.4	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2908.0	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2898.4	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2913.7	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2921.3	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2905.9	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2878.3	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2907.1	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2888.4	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2916.1	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2895.4	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2891.6	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2908.4	Semi standard non polar	33892256
4-Glucosyl gallate,5TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2901.0	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2888.9	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2884.6	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2889.7	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2909.0	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2894.7	Semi standard non polar	33892256
4-Glucosyl gallate,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	2902.4	Semi standard non polar	33892256
4-Glucosyl gallate,7TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2903.2	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3490.0	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3492.4	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3476.3	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(CO)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3489.6	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O)=C1O	3455.1	Semi standard non polar	33892256
4-Glucosyl gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O)C2O)C=C1O	3447.5	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3616.9	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3556.5	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3567.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3594.6	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3551.2	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3568.2	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3568.5	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3532.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3596.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3604.2	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3565.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3556.0	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3571.8	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3566.7	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3603.5	Semi standard non polar	33892256
4-Glucosyl gallate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3607.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3701.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3694.0	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3664.9	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3663.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3657.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3712.1	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3679.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3693.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3698.0	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(CO)C(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	3708.9	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3643.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3706.5	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3696.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3663.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3694.7	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3685.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3651.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3677.9	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3670.9	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3703.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3707.8	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3657.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3713.2	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3649.4	Semi standard non polar	33892256
4-Glucosyl gallate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3698.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3794.0	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3844.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3804.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3831.7	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3792.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O)C(O)C1OC(=O)C1=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)=C1	3787.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3787.8	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3835.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3797.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3853.6	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3811.0	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3772.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3791.5	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(CO)OC(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	3845.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3833.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3790.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3773.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(CO)OC(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	3766.3	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3836.1	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3798.0	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3854.9	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3840.8	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3801.4	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3789.8	Semi standard non polar	33892256
4-Glucosyl gallate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3867.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucosyl gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-9654000000-01007e93ad79086bf78b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucosyl gallate GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1310109000-4a045a6c6b51e2d20122	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucosyl gallate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 10V, Positive-QTOF	splash10-00lr-0619000000-4492467a70f0c5664a71	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 20V, Positive-QTOF	splash10-0uxr-1924000000-07afce668301bb603f2c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 40V, Positive-QTOF	splash10-0udi-3900000000-efd30b49bc827310ee86	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 10V, Negative-QTOF	splash10-001i-1479000000-bb39389655e795193b55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 20V, Negative-QTOF	splash10-02vi-4923000000-1926288bfe5bba1f16e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 40V, Negative-QTOF	splash10-016r-3900000000-b6b7db1aa91edea6fbc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 10V, Positive-QTOF	splash10-001i-0019000000-502f203172847e8b0301	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 20V, Positive-QTOF	splash10-0ff0-0595000000-43bbf48a32e65a6e6a9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 40V, Positive-QTOF	splash10-0w4m-7890000000-2ded43e175f79ea69a0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 10V, Negative-QTOF	splash10-001i-0309000000-d539acccc7b1a97bb459	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 20V, Negative-QTOF	splash10-03yi-0933000000-e292752e3959c072ce29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucosyl gallate 40V, Negative-QTOF	splash10-016r-2900000000-6cc1d747fe17492c11f6	2021-09-23	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

FDB018376

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14428089

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

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

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

Showing metabocard for 4-Glucosyl gallate (HMDB0038912)

MOL for HMDB0038912 (4-Glucosyl gallate)

3D MOL for HMDB0038912 (4-Glucosyl gallate)

3D SDF for HMDB0038912 (4-Glucosyl gallate)

3D-SDF for HMDB0038912 (4-Glucosyl gallate)

PDB for HMDB0038912 (4-Glucosyl gallate)

3D PDB for HMDB0038912 (4-Glucosyl gallate)

SMILES for HMDB0038912 (4-Glucosyl gallate)

INCHI for HMDB0038912 (4-Glucosyl gallate)

Structure for HMDB0038912 (4-Glucosyl gallate)

3D Structure for HMDB0038912 (4-Glucosyl gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions