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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:17:12 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041593

Secondary Accession Numbers

HMDB41593

Metabolite Identification

Common Name

4-Glucogallic acid

Description

4-Glucogallic acid, also known as 4-glucogallate, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Glucogallic acid is found, on average, in the highest concentration within highbush blueberries (Vaccinium corymbosum) and blackcurrants (Ribes nigrum). 4-Glucogallic acid has also been detected, but not quantified in, several different foods, such as gooseberries (Ribes uva-crispa), jostaberries (Ribes × nidigrolaria), redcurrants (Ribes rubrum), rubus (blackberry, raspberry), and strawberries (Fragaria X ananassa). This could make 4-glucogallic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Glucogallic acid.

Structure

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

Gallic acid 4-O-glucoside
  Mrv1572001071617312D          

 28 29  0  0  1  0            999 V2000
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
   -1.4289   -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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  6  0  0  0
M  END

HMDB0041593
     RDKit          3D
4-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.3161   -0.9605   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.0764   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.2692   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.0210    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.1780    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.1337    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.2956    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0331    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.0732    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -0.2576    0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5656    0.9438    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.6680   -0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8904    1.9229   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    2.4842   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.0448   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6311   -0.3199   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.3139    0.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7311   -1.5457    1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.4474    0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2121   -2.4945   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1855    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.4231    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.1535    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1227   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.1281   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    3.1606    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.3781   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.0086   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    1.6950   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.6279   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.1118   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.5912    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.5935   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.1651   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.5194    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.8608    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.0547   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.5587    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.0383    0.4807 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 23  4  1  0
 19 10  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

Gallic acid 4-O-glucoside
  Mrv1572001071617312D          

 28 29  0  0  1  0            999 V2000
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
   -1.4289   -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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041593

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1

> <INCHI_KEY>
YPSNWSNUXIIKHO-YANYRWCTSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.261

> <EXACT_MASS>
332.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.943708348914672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.5479353343333333

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.619057542490008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8844141432859303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662009268

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041593
     RDKit          3D
4-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.3161   -0.9605   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.0764   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.2692   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.0210    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.1780    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.1337    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.2956    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0331    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.0732    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -0.2576    0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5656    0.9438    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.6680   -0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8904    1.9229   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    2.4842   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.0448   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6311   -0.3199   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.3139    0.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7311   -1.5457    1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.4474    0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2121   -2.4945   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1855    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.4231    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.1535    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1227   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.1281   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    3.1606    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.3781   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.0086   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    1.6950   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.6279   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.1118   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.5912    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.5935   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.1651   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.5194    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.8608    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.0547   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.5587    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.0383    0.4807 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 23  4  1  0
 19 10  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Gallic acid 4-O-glucoside                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   26                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    2   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0041593
HETATM    1  O1  UNL     1       6.316  -0.960  -0.362  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.622   0.076  -0.350  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.199   1.269  -0.757  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.223   0.021   0.090  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.496   1.178   0.089  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.160   1.134   0.506  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.395   2.296   0.516  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.566  -0.033   0.913  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.252  -0.073   1.323  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.820  -0.258   0.426  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.566   0.944   0.302  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.472   0.668  -0.729  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.890   1.923  -1.451  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.707   2.484  -1.981  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.610  -0.045  -0.070  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.631  -0.320  -0.990  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.116  -1.314   0.529  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.731  -1.546   1.789  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.650  -1.447   0.728  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.212  -2.494  -0.123  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.311  -1.185   0.909  1.00  0.00           C  
HETATM   22  O10 UNL     1       1.823  -2.423   1.300  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.644  -1.154   0.494  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.979   2.123  -0.226  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.911   2.128  -0.222  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.811   3.161   0.221  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.376  -0.378  -0.585  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.035  -0.009  -1.491  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.520   1.695  -2.334  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.430   2.628  -0.813  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.296   3.112  -1.334  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.044   0.591   0.758  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.209  -0.593  -1.839  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.518  -2.165  -0.103  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.674  -2.519   1.960  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.406  -1.861   1.762  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.920  -2.055  -0.958  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.878  -2.559   1.625  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.246  -2.038   0.481  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   21
CONECT    9   10
CONECT   10   11   19   27
CONECT   11   12
CONECT   12   13   15   28
CONECT   13   14   29   30
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35
CONECT   19   20   36
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0041593
     RDKit          3D
4-Glucogallic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.3161   -0.9605   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    0.0764   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.2692   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.0210    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.1780    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.1337    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.2956    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.0331    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.0732    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -0.2576    0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5656    0.9438    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.6680   -0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8904    1.9229   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    2.4842   -1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.0448   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6311   -0.3199   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.3139    0.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7311   -1.5457    1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.4474    0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2121   -2.4945   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1855    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.4231    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.1535    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1227   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.1281   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    3.1606    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.3781   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.0086   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    1.6950   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.6279   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.1118   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.5912    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.5935   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.1651   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.5194    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.8608    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.0547   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.5587    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.0383    0.4807 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 23  4  1  0
 19 10  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  6
 12 28  1  6
 13 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 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-Glucogallate	Generator
Gallic acid 4-O-glucoside	HMDB
3,5-Dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator
Gallate 4-glucoside	Generator

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.261

Monoisotopic Molecular Weight

332.074346715

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1

InChI Key

YPSNWSNUXIIKHO-YANYRWCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Gallic acid or derivatives
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041593)
Cytoplasm (HMDB: HMDB0041593)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041593)

Source

Exogenous

Exogenous (HMDB: HMDB0041593)

Food

Food (HMDB: HMDB0041593)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Endogenous

Plant

Plant (HMDB: HMDB0041593)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041593)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	20.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.88	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]+	173.848	31661259
DarkChem	[M-H]-	170.927	31661259
DeepCCS	[M+H]+	167.18	30932474
DeepCCS	[M-H]-	164.888	30932474
DeepCCS	[M-2H]-	198.127	30932474
DeepCCS	[M+Na]+	173.744	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	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-Glucogallic acid	[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	4994.1	Standard polar	33892256
4-Glucogallic acid	[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	3102.2	Standard non polar	33892256
4-Glucogallic acid	[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	2911.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Glucogallic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2955.8	Semi standard non polar	33892256
4-Glucogallic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2986.7	Semi standard non polar	33892256
4-Glucogallic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	2929.1	Semi standard non polar	33892256
4-Glucogallic acid,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@@H](O)[C@@H]1O	2948.8	Semi standard non polar	33892256
4-Glucogallic acid,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O	2959.8	Semi standard non polar	33892256
4-Glucogallic acid,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O	2950.7	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2924.4	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2920.7	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	2871.8	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2869.9	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	2879.3	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@@H]1CO	2898.3	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O	2902.5	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	2891.7	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2899.4	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2916.7	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2906.9	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2930.4	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2920.8	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2973.3	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2916.4	Semi standard non polar	33892256
4-Glucogallic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2919.0	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2934.1	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2924.2	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2899.2	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2897.9	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2849.2	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2852.7	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2860.3	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2943.0	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2933.5	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2934.6	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2894.7	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2840.6	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2897.7	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2894.4	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2837.5	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	2857.6	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	2841.4	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	2883.0	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2906.4	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2893.5	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2902.6	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2835.3	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2848.4	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2832.3	Semi standard non polar	33892256
4-Glucogallic acid,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2902.5	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2844.1	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2904.2	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2863.3	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2909.1	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2859.1	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2917.8	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2870.5	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2875.8	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2867.1	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2863.7	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2863.7	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2923.5	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2859.9	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2934.9	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2927.0	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2931.9	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2902.8	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	2859.3	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2911.1	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2922.4	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2834.3	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2843.7	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2837.7	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2899.3	Semi standard non polar	33892256
4-Glucogallic acid,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2927.4	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2868.4	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2930.0	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2880.5	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2904.6	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2894.2	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2893.0	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2884.1	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2931.7	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2872.5	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2871.0	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2917.1	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2937.4	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2924.0	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2860.5	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2880.6	Semi standard non polar	33892256
4-Glucogallic acid,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2865.5	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2888.0	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2891.9	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2890.2	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2950.6	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2890.0	Semi standard non polar	33892256
4-Glucogallic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2915.4	Semi standard non polar	33892256
4-Glucogallic acid,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2914.1	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3233.4	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3237.0	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3221.7	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@@H](O)[C@@H]1O	3222.2	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O	3221.9	Semi standard non polar	33892256
4-Glucogallic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O	3221.7	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3381.8	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3422.0	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3415.7	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3418.9	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3429.0	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@@H]1CO	3420.4	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O	3427.9	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3410.0	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3426.5	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3409.5	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3411.5	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3413.0	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3426.6	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3448.3	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3416.9	Semi standard non polar	33892256
4-Glucogallic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3422.3	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3562.0	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3599.8	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3573.1	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3642.2	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3607.9	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3611.3	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3615.8	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3623.6	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3624.3	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3611.7	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3577.2	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3590.3	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3583.4	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3590.5	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3598.7	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3610.2	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3612.0	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	3583.9	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3560.7	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3559.6	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3562.0	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3624.0	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3616.5	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3610.9	Semi standard non polar	33892256
4-Glucogallic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3573.9	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3769.7	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3728.9	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3768.6	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3797.6	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3765.8	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3771.6	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3792.8	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3800.0	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3802.5	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3749.8	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3756.4	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3752.4	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3757.3	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3756.7	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3765.5	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3768.3	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3732.3	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3762.7	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3749.5	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3751.1	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3758.3	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3750.7	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3744.9	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3727.5	Semi standard non polar	33892256
4-Glucogallic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3760.6	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-Glucogallic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w90-6945000000-c56ba3e373e935ea980e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2402019000-e9106a7d4c43eab6a9e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-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 - 4-Glucogallic acid GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Glucogallic acid GC-MS ("4-Glucogallic acid,3TBDMS,#1" 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 - 4-Glucogallic acid 10V, Positive-QTOF	splash10-00yi-0926000000-06fa15afd446ec061949	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Positive-QTOF	splash10-0fk9-0900000000-8b85b9db5996c2d0db24	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Positive-QTOF	splash10-0fi0-1900000000-67fc4b41b0f3f3d39420	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Negative-QTOF	splash10-00lr-1839000000-dd245ed5c1430c69ce09	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Negative-QTOF	splash10-014i-1911000000-1932579114ad502963f3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Negative-QTOF	splash10-01di-3900000000-f7cf955e4f5b91d147d5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Positive-QTOF	splash10-0udi-0900000000-4a4f1ff86c40fc391cb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Positive-QTOF	splash10-0ufr-0900000000-3a690ebda3080bcfdae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Positive-QTOF	splash10-00ds-9620000000-34276312692db2bb9de1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Negative-QTOF	splash10-001i-0319000000-cc2f8daa2f94bb475ce0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Negative-QTOF	splash10-0f89-1932000000-8664792e13f63d93bede	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Negative-QTOF	splash10-0104-8900000000-62121b6fdb0174410be5	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

435

FooDB ID

FDB021732

KNApSAcK ID

Not Available

Chemspider ID

8263651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10088114

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 4-Glucogallic acid (HMDB0041593)

MOL for HMDB0041593 (4-Glucogallic acid)

3D MOL for HMDB0041593 (4-Glucogallic acid)

3D SDF for HMDB0041593 (4-Glucogallic acid)

3D-SDF for HMDB0041593 (4-Glucogallic acid)

PDB for HMDB0041593 (4-Glucogallic acid)

3D PDB for HMDB0041593 (4-Glucogallic acid)

SMILES for HMDB0041593 (4-Glucogallic acid)

INCHI for HMDB0041593 (4-Glucogallic acid)

Structure for HMDB0041593 (4-Glucogallic acid)

3D Structure for HMDB0041593 (4-Glucogallic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra