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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-10-08 20:15:38 UTC

Update Date

2022-03-07 03:18:12 UTC

HMDB ID

HMDB0166847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl gallate 4-glucuronide

Description

Ethyl gallate 4-glucuronide 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. Based on a literature review very few articles have been published on Ethyl gallate 4-glucuronide.

Structure

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

  Mrv1652310161916252D          

 31 32  0  0  1  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    1.4289    3.3000    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
    2.8579    2.4750    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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.8579    0.8250    0.0000 C   0  0  2  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
    0.7145    2.0625    0.0000 O   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
    5.0013   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.1434    1.2375    0.0000 O   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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  1  0  0  0
 10 20  1  1  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 15 25  1  6  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
 12 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END

HMDB0166847
     RDKit          3D
Ethyl gallate 4-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.4122    0.5742   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7309    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    1.2470    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.6329   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4847   -1.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    0.1542   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -0.4437   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.9050   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.5128   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -0.7719    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.2178    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.5441    0.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5912   -0.2305    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    0.6597    0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1111    1.3495    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.0678    3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    2.2892    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -0.1012    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3020    0.6965   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.3833   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3382   -2.4001    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.3300   -0.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7255   -2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.1604    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0175    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.3119    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    0.7281    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878   -0.3744    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    0.5533   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    2.4817   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.1317    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.5712   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.8704   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4575   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.4307    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.6139    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -0.2905    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.2276   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.7004   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -2.0486    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -2.3395   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.3966   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3141    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.7917    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  6
 14 35  1  6
 17 36  1  0
 18 37  1  1
 19 38  1  0
 20 39  1  6
 21 40  1  0
 22 41  1  6
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END

  Mrv1652310161916252D          

 31 32  0  0  1  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    1.4289    3.3000    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
    2.8579    2.4750    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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.8579    0.8250    0.0000 C   0  0  2  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
    0.7145    2.0625    0.0000 O   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
    5.0013   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.1434    1.2375    0.0000 O   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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  1  0  0  0
 10 20  1  1  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 15 25  1  6  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
 12 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0166847

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)11(7(17)4-5)25-15-10(20)8(18)9(19)12(26-15)13(21)22/h3-4,8-10,12,15-20H,2H2,1H3,(H,21,22)/t8-,9-,10+,12-,15+/m0/s1

> <INCHI_KEY>
ZHTVVEZJLVVZOT-YGMDGNCASA-N

> <FORMULA>
C15H18O11

> <MOLECULAR_WEIGHT>
374.298

> <EXACT_MASS>
374.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51201458251271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.5249587856666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.260672337656091

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7275127315808376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829197905854

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
80.7864

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0166847
     RDKit          3D
Ethyl gallate 4-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.4122    0.5742   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7309    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    1.2470    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.6329   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4847   -1.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    0.1542   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -0.4437   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.9050   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.5128   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -0.7719    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.2178    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.5441    0.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5912   -0.2305    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    0.6597    0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1111    1.3495    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.0678    3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    2.2892    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -0.1012    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3020    0.6965   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.3833   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3382   -2.4001    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.3300   -0.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7255   -2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.1604    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0175    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.3119    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    0.7281    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878   -0.3744    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    0.5533   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    2.4817   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.1317    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.5712   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.8704   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4575   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.4307    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.6139    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -0.2905    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.2276   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.7004   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -2.0486    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -2.3395   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.3966   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3141    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.7917    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  6
 14 35  1  6
 17 36  1  0
 18 37  1  1
 19 38  1  0
 20 39  1  6
 21 40  1  0
 22 41  1  6
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   24                                                       
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4   14                                                  
CONECT    6    3   11   16                                                  
CONECT    7    4   11   17                                                  
CONECT    8    9   10   18   27                                             
CONECT    9    8   12   19   28                                             
CONECT   10    8   15   20   29                                             
CONECT   11    6    7   25                                                  
CONECT   12    9   13   26   30                                             
CONECT   13   12   21   22                                                  
CONECT   14    5   23   24                                                  
CONECT   15   10   25   26   31                                             
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24    2   14                                                       
CONECT   25   11   15                                                       
CONECT   26   12   15                                                       
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0166847
HETATM    1  C1  UNL     1       7.412   0.574  -0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.527   1.731   0.215  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.214   1.247   0.378  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.504   0.633  -0.641  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.022   0.485  -1.768  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.130   0.154  -0.385  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.460  -0.444  -1.402  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.156  -0.905  -1.182  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.498  -1.513  -2.234  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.532  -0.772   0.028  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.735  -1.218   0.235  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.942  -0.544   0.065  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.591  -0.230   1.276  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.609   0.660   0.949  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.111   1.349   2.147  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.587   1.068   3.275  1.00  0.00           O  
HETATM   17  O7  UNL     1      -5.130   2.289   2.083  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.726  -0.101   0.291  1.00  0.00           C  
HETATM   19  O8  UNL     1      -5.302   0.696  -0.700  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.272  -1.383  -0.319  1.00  0.00           C  
HETATM   21  O9  UNL     1      -4.338  -2.400   0.633  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.847  -1.330  -0.820  1.00  0.00           C  
HETATM   23  O10 UNL     1      -2.887  -0.726  -2.096  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.250  -0.160   1.031  1.00  0.00           C  
HETATM   25  O11 UNL     1       0.710   0.018   2.291  1.00  0.00           O  
HETATM   26  C15 UNL     1       2.554   0.312   0.845  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.406   0.728   0.288  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.988  -0.374   0.219  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.553   0.553  -1.268  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.530   2.482  -0.599  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.877   2.132   1.174  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.910  -0.571  -2.375  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.407  -1.870  -2.143  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.757   0.458  -0.405  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.250   1.431   0.216  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.637   2.614   2.875  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.547  -0.290   1.034  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.973   0.228  -1.225  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.916  -1.700  -1.167  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.047  -2.049   1.515  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.422  -2.339  -0.965  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.084  -1.397  -2.784  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.209  -0.314   2.483  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.095   0.792   1.660  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   26
CONECT    7    8   32
CONECT    8    9   10   10
CONECT    9   33
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   22   34
CONECT   13   14
CONECT   14   15   18   35
CONECT   15   16   16   17
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   41
CONECT   23   42
CONECT   24   25   26   26
CONECT   25   43
CONECT   26   44
END

HMDB0166847
     RDKit          3D
Ethyl gallate 4-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.4122    0.5742   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7309    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    1.2470    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.6329   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4847   -1.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    0.1542   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -0.4437   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.9050   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.5128   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -0.7719    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.2178    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.5441    0.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5912   -0.2305    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    0.6597    0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1111    1.3495    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.0678    3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    2.2892    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -0.1012    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3020    0.6965   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.3833   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3382   -2.4001    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.3300   -0.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7255   -2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.1604    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0175    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.3119    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    0.7281    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878   -0.3744    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    0.5533   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    2.4817   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.1317    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.5712   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.8704   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4575   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.4307    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.6139    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -0.2905    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.2276   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.7004   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -2.0486    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -2.3395   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.3966   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3141    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.7917    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  6
 14 35  1  6
 17 36  1  0
 18 37  1  1
 19 38  1  0
 20 39  1  6
 21 40  1  0
 22 41  1  6
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl gallic acid 4-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-[4-(Ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Ethyl gallate 4-O-beta-D-glucuronopyranoside	HMDB
Ethyl gallate 4-O-glucuronide	HMDB
Ethyl gallate 4-O-β-D-glucuronopyranoside	HMDB
Ethyl gallate glucuronide	HMDB
Ethyl gallate monoglucuronide	HMDB
Ethylgallate 4-O-beta-D-glucuronopyranoside	HMDB
Ethylgallate 4-O-glucuronide	HMDB
Ethylgallate 4-O-β-D-glucuronopyranoside	HMDB
Ethylgallate 4-glucuronide	HMDB
Ethylgallate glucuronide	HMDB
Ethylgallate monoglucuronide	HMDB
Ethyl gallate 4-glucuronide	HMDB

Chemical Formula

C₁₅H₁₈O₁₁

Average Molecular Weight

374.298

Monoisotopic Molecular Weight

374.0849114

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

1456546-88-5

SMILES

CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)11(7(17)4-5)25-15-10(20)8(18)9(19)12(26-15)13(21)22/h3-4,8-10,12,15-20H,2H2,1H3,(H,21,22)/t8-,9-,10+,12-,15+/m0/s1

InChI Key

ZHTVVEZJLVVZOT-YGMDGNCASA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Gallic acid or derivatives
M-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0166847)

Process

Not Available

Role

Not Available

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
logP	0.02	ALOGPS
logP	-0.52	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.79 m³·mol⁻¹	ChemAxon
Polarizability	34.51 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
DeepCCS	[M+H]+	182.357	30932474
DeepCCS	[M-H]-	179.962	30932474
DeepCCS	[M-2H]-	212.853	30932474
DeepCCS	[M+Na]+	188.27	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl gallate 4-glucuronide	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1	4650.5	Standard polar	33892256
Ethyl gallate 4-glucuronide	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1	2947.9	Standard non polar	33892256
Ethyl gallate 4-glucuronide	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1	3048.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl gallate 4-glucuronide,1TMS,isomer #1	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2981.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	2953.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2961.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TMS,isomer #4	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	2967.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	2953.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2980.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	2963.9	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	2955.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2945.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2950.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #4	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2946.9	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2954.0	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #6	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	2952.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2954.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	2971.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2958.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2948.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2971.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	2977.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #12	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	3009.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #13	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	2981.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #14	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	2982.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2969.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #3	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2964.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #4	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2958.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2950.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #6	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2963.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2955.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2966.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2989.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	2987.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	2989.0	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	3018.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2996.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #3	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2986.9	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #4	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2997.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #5	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3014.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #6	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2992.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	2998.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3032.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2996.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,5TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	3022.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,5TMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3051.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,5TMS,isomer #3	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3020.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,5TMS,isomer #4	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3020.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,5TMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[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	3034.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,6TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[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	3049.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TBDMS,isomer #1	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3233.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TBDMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3199.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3210.9	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TBDMS,isomer #4	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3224.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,1TBDMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3226.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3458.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3434.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3468.3	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3438.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3426.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #4	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3426.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3438.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #6	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3455.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3420.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3440.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,2TBDMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3459.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3652.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3616.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[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]2O)C(O)=C1	3647.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #12	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3681.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #13	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3643.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #14	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3648.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3637.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #3	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3644.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #4	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3646.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #5	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3634.8	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #6	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3638.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3647.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3607.2	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,3TBDMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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	3629.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3824.0	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #10	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O)[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[Si](C)(C)C(C)(C)C)=C1	3804.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #11	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[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]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3847.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3825.7	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #3	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3839.5	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #4	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3809.4	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #5	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3829.6	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #6	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](C(=O)O)[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	3815.0	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #7	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[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]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3815.1	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #8	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3856.0	Semi standard non polar	33892256
Ethyl gallate 4-glucuronide,4TBDMS,isomer #9	CCOC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	3816.7	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 - Ethyl gallate 4-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 4-glucuronide GC-MS ("Ethyl gallate 4-glucuronide,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 - Ethyl gallate 4-glucuronide 10V, Negative-QTOF	splash10-00di-0009000000-085d05e95d1e4348b0fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 4-glucuronide 20V, Negative-QTOF	splash10-01t9-2749000000-d25d12bf6be36fe7aa8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 4-glucuronide 40V, Negative-QTOF	splash10-014i-8910000000-a16ef1a5bd5a59d983ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 4-glucuronide 10V, Positive-QTOF	splash10-004i-0509000000-60edf5e7e7940341180c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 4-glucuronide 20V, Positive-QTOF	splash10-0ugi-0900000000-1c6eaa69b19324aa2ea1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 4-glucuronide 40V, Positive-QTOF	splash10-0gw0-0910000000-d191cbfd721160db1c97	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093707

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156908321

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

Not Available

Showing metabocard for Ethyl gallate 4-glucuronide (HMDB0166847)

MOL for HMDB0166847 (Ethyl gallate 4-glucuronide)

3D MOL for HMDB0166847 (Ethyl gallate 4-glucuronide)

3D SDF for HMDB0166847 (Ethyl gallate 4-glucuronide)

3D-SDF for HMDB0166847 (Ethyl gallate 4-glucuronide)

PDB for HMDB0166847 (Ethyl gallate 4-glucuronide)

3D PDB for HMDB0166847 (Ethyl gallate 4-glucuronide)

SMILES for HMDB0166847 (Ethyl gallate 4-glucuronide)

INCHI for HMDB0166847 (Ethyl gallate 4-glucuronide)

Structure for HMDB0166847 (Ethyl gallate 4-glucuronide)

3D Structure for HMDB0166847 (Ethyl gallate 4-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra