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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:44:16 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039322

Secondary Accession Numbers

HMDB39322

Metabolite Identification

Common Name

3-Glucogallic acid

Description

3-Glucogallic acid, also known as 3-glucogallate, belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3-Glucogallic acid has been detected, but not quantified in, green vegetables. This could make 3-glucogallic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Glucogallic acid.

Structure

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

HMDB0039322
     RDKit          3D
3-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2941    0.4336    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.5841    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    1.1416    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.1684    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.3847   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7754   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.3338   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -0.6009   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0131   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.0467   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.1456    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.0519   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.9642    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.5291    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -1.7160    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -2.6920    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.5885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.2987    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.9036   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.9777   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.2388   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.7520   -1.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.3291    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0472    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.5386   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -1.6559   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.4150   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -0.5108   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.2333    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.4101    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.1495    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3102    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.5326    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.0827    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -0.0029   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    1.7969   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    1.9687    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.5670   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.7774    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23  4  1  0
 21 12  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

  Mrv0541 05061311002D          

 23 24  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039322

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O

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

> <INCHI_KEY>
XRCRYNCPNYQMOB-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.936365422612063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.5479353343333333

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.515430570105075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.92783002721582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549501886

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.40129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039322
     RDKit          3D
3-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2941    0.4336    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.5841    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    1.1416    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.1684    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.3847   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7754   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.3338   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -0.6009   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0131   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.0467   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.1456    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.0519   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.9642    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.5291    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -1.7160    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -2.6920    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.5885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.2987    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.9036   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.9777   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.2388   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.7520   -1.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.3291    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0472    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.5386   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -1.6559   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.4150   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -0.5108   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.2333    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.4101    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.1495    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3102    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.5326    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.0827    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -0.0029   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    1.7969   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    1.9687    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.5670   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.7774    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23  4  1  0
 21 12  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   3.850   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   22                                                  
CONECT    7    3    9   23                                                  
CONECT    8    5    6   16                                                  
CONECT    9    7   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12    4   20   21                                                  
CONECT   13   11   22   23                                                  
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    6   13                                                       
CONECT   23    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039322
HETATM    1  O1  UNL     1       6.294   0.434   1.029  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.090   0.584   1.299  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.687   1.142   2.504  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.072   0.168   0.332  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.446  -0.385  -0.866  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.463  -0.775  -1.775  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.835  -1.334  -2.985  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.122  -0.601  -1.460  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.216  -1.013  -2.413  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.735  -0.047  -0.261  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.475   0.146   0.097  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.782  -0.052  -0.401  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.431  -0.964   0.385  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.296  -0.529   1.321  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.130  -1.716   1.774  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.301  -2.692   2.306  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.194   0.589   0.992  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.496   0.299   1.323  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.028   0.904  -0.500  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.816   1.978  -0.879  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.541   1.239  -0.608  1.00  0.00           C  
HETATM   22  O10 UNL     1      -1.350   1.752  -1.902  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.733   0.329   0.617  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.235   2.047   2.452  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.489  -0.539  -1.151  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.258  -1.656  -3.723  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.351  -1.415  -3.291  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.736  -0.511  -1.407  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.699  -0.233   2.235  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.921  -1.410   2.490  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.576  -2.150   0.839  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.002  -3.310   1.609  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.923   1.533   1.543  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.067   1.083   1.364  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.276  -0.003  -1.076  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.308   1.797  -1.731  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.313   1.969   0.173  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.814   2.567  -1.844  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.496   0.777   1.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    5   23
CONECT    5    6   25
CONECT    6    7    8    8
CONECT    7   26
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   28
CONECT   13   14
CONECT   14   15   17   29
CONECT   15   16   30   31
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   37
CONECT   22   38
CONECT   23   39
END

HMDB0039322
     RDKit          3D
3-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2941    0.4336    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.5841    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    1.1416    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.1684    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.3847   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7754   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.3338   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -0.6009   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0131   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.0467   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.1456    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.0519   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.9642    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.5291    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -1.7160    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -2.6920    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.5885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.2987    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.9036   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.9777   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.2388   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.7520   -1.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.3291    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0472    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.5386   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -1.6559   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.4150   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -0.5108   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.2333    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.4101    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.1495    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3102    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.5326    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.0827    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -0.0029   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    1.7969   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    1.9687    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.5670   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.7774    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23  4  1  0
 21 12  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 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
3-Glucogallate	Generator
3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator
Gallate 3-glucoside	Generator

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

91984-84-8

SMILES

OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

XRCRYNCPNYQMOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Dihydroxybenzoic acid
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Phenol
Sugar acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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: HMDB0039322)
Cytoplasm (HMDB: HMDB0039322)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039322)

Source

Exogenous

Exogenous (HMDB: HMDB0039322)

Food

Food (HMDB: HMDB0039322)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039322)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039322)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	244 - 245 °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	19.9 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.4 m³·mol⁻¹	ChemAxon
Polarizability	29.94 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]+	178.262	31661259
DarkChem	[M-H]-	170.842	31661259
DeepCCS	[M+H]+	169.919	30932474
DeepCCS	[M-H]-	167.561	30932474
DeepCCS	[M-2H]-	201.363	30932474
DeepCCS	[M+Na]+	176.59	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	169.8	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Glucogallic acid	OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O	4778.0	Standard polar	33892256
3-Glucogallic acid	OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O	3288.9	Standard non polar	33892256
3-Glucogallic acid	OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O	2945.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Glucogallic acid,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O	3185.1	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1O	3197.3	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O	3154.5	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3173.4	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(CO)C(O)C1O	3196.5	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C1O	3185.6	Semi standard non polar	33892256
3-Glucogallic acid,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O	3185.5	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O)C(O)C1O	3087.1	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	3104.7	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	3072.5	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3044.7	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3044.6	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3044.9	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3052.3	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3053.7	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3039.1	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3070.9	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C1O	3083.5	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O	3112.3	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3116.7	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C	3088.5	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O	3062.6	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O	3118.4	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O	3100.8	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C	3112.9	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	3090.8	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	3090.8	Semi standard non polar	33892256
3-Glucogallic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	3075.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O	2983.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3018.0	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2996.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3014.0	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3068.6	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3085.3	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.1	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	2970.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	2971.6	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2970.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2969.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O	2932.5	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	3015.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	3031.1	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	3022.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	3045.6	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3007.5	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3024.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2943.9	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2939.7	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2939.6	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2985.8	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O	2996.1	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2993.7	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #31	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3007.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2950.3	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2964.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2978.3	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3063.4	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O	2946.2	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O	3016.0	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O	3053.1	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O	3029.2	Semi standard non polar	33892256
3-Glucogallic acid,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C	3049.6	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O	2891.9	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2933.6	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3012.8	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2968.5	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2997.0	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3024.5	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3050.4	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3014.6	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2993.9	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3019.0	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2988.2	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O	2927.1	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3093.4	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	2925.7	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2942.8	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2929.8	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2935.5	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2912.2	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2917.6	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	3022.6	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2993.9	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3007.1	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O	2902.4	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3002.3	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2889.4	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2909.7	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2899.3	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2984.8	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2946.3	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C	2920.7	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2908.1	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2883.2	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2900.7	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2945.7	Semi standard non polar	33892256
3-Glucogallic acid,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2994.5	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2907.2	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2985.6	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3006.5	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3033.8	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2994.0	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3047.5	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3024.0	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2908.8	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2901.7	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2918.1	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2901.1	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2885.0	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3007.3	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2884.1	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2889.2	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2926.4	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2957.5	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2917.9	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2914.4	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2945.6	Semi standard non polar	33892256
3-Glucogallic acid,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.7	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2921.2	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2943.2	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2924.4	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2939.2	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2929.2	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3003.2	Semi standard non polar	33892256
3-Glucogallic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2897.5	Semi standard non polar	33892256
3-Glucogallic acid,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2927.9	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O	3476.8	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1O	3461.8	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O	3414.3	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3456.6	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(CO)C(O)C1O	3454.7	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C1O	3458.6	Semi standard non polar	33892256
3-Glucogallic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O	3457.3	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O)C(O)C1O	3545.4	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3579.9	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3545.9	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3550.1	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3548.9	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3554.6	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3531.3	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3575.7	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3573.8	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3568.7	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3557.5	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O	3563.3	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3573.4	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3556.6	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3518.7	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3573.3	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3567.2	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3567.9	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3592.0	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3587.2	Semi standard non polar	33892256
3-Glucogallic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3585.6	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O	3674.8	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3655.2	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3670.9	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3658.4	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3673.5	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3705.0	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3668.7	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3708.6	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3716.7	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O[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
3-Glucogallic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3690.5	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3650.3	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3685.1	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3686.1	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3683.9	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3711.1	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3690.9	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3672.4	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3676.8	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3686.1	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3665.9	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3656.2	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3648.2	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3653.3	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3679.3	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3657.0	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3660.6	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3681.4	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3675.1	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3668.8	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3654.2	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3648.6	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3680.6	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3696.9	Semi standard non polar	33892256
3-Glucogallic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3688.1	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3758.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3816.5	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3809.7	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3809.0	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3842.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3864.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.0	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[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)C1O	3835.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3862.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3838.3	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3813.1	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O)=CC(O)=C2O)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	3850.7	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3839.6	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3831.8	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3787.5	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3846.3	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3800.7	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O[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	3780.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(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)=C1O	3821.8	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3807.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3817.1	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3842.6	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3829.8	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3799.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3802.3	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3811.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(CO)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	3805.0	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(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)=C1	3782.4	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3826.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3786.8	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3811.2	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3790.8	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3804.9	Semi standard non polar	33892256
3-Glucogallic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3836.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0jc0-6945000000-22043489eaf26a084ba4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1302019000-5fb076e4f796146448dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (TBDMS_4_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Glucogallic acid GC-MS ("3-Glucogallic acid,3TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 10V, Positive-QTOF	splash10-0g59-0915000000-a18316675647c55bacb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 20V, Positive-QTOF	splash10-0fk9-0900000000-54da38c2f868123541ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 40V, Positive-QTOF	splash10-0fi0-1900000000-e9d4d9e5bff73f81bb72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 10V, Negative-QTOF	splash10-00lr-1927000000-e10770ee8bfecce4e21e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 20V, Negative-QTOF	splash10-016r-0911000000-863f1e77cd335049a372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 40V, Negative-QTOF	splash10-01di-3900000000-22919ce173f166aa7d2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 10V, Positive-QTOF	splash10-1001-0925000000-db70f792187947dd8cb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 20V, Positive-QTOF	splash10-0umi-0920000000-eb021b539d91975880ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 40V, Positive-QTOF	splash10-0pbd-8910000000-8d358beeb209824ccc13	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 10V, Negative-QTOF	splash10-0ho0-0906000000-a7ff53ef6653e90ae51f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 20V, Negative-QTOF	splash10-0l90-0900000000-33754cf4e8d4806a15d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Glucogallic acid 40V, Negative-QTOF	splash10-0092-9800000000-0e89930fd0327496593d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB018875

KNApSAcK ID

Not Available

Chemspider ID

16055795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14345564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Glucogallic acid (HMDB0039322)

MOL for HMDB0039322 (3-Glucogallic acid)

3D MOL for HMDB0039322 (3-Glucogallic acid)

3D SDF for HMDB0039322 (3-Glucogallic acid)

3D-SDF for HMDB0039322 (3-Glucogallic acid)

PDB for HMDB0039322 (3-Glucogallic acid)

3D PDB for HMDB0039322 (3-Glucogallic acid)

SMILES for HMDB0039322 (3-Glucogallic acid)

INCHI for HMDB0039322 (3-Glucogallic acid)

Structure for HMDB0039322 (3-Glucogallic acid)

3D Structure for HMDB0039322 (3-Glucogallic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra