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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:19:54 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0060017

Secondary Accession Numbers

HMDB60017

Metabolite Identification

Common Name

Pyrogallol-2-O-glucuronide

Description

Pyrogallol-2-O-glucuronide is a conjugate of Pyrogallol and glucuronide. A glucuronide, also known as glucuronoside, is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. The glucuronides belong to the glycosides. Glucuronidation, the conversion of chemical compounds to glucuronides, is a method that animals use to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Enzymes that cleave the glycosidic bond of a glucuronide are called glucuronidases. (Wikipedia)

Structure

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

HMDB0060017
     RDKit          3D
Pyrogallol-2-O-glucuronide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9426   -1.8000    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -0.8629    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.4594    2.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.1675    0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8247   -0.7700    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.0918   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0423   -0.7835   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.1811   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5806   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.7726   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.1536   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.9710    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.2110    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.3530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.1277    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.0260   -1.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0784    1.2516   -2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6222   -1.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1969   -2.0069   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.1715   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5346    1.1258   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.5368    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.8751    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.9427    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.3664   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.7377   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.4034    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0684    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2536    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.6490   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.7346   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3353   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4897   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.8130    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.2326    0.1725 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  4  1  0
 14  8  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  1
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  0
M  END

Phenylacetylglutamine
  Mrv1652303102016582D          

 21 22  0  0  0  0            999 V2000
    3.4473   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -4.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   -2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -2.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1618   -3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8763   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  7  1  1  0  0  0
 13 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 11 17  1  6  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060017

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1

> <INCHI_KEY>
SOHXEAWMMVSJFL-COGRHJPHSA-N

> <FORMULA>
C12H14O9

> <MOLECULAR_WEIGHT>
302.2342

> <EXACT_MASS>
302.063782046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.449001302051535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.8852437043333331

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.627281106489274

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.976321012350746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829197892922

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
64.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060017
     RDKit          3D
Pyrogallol-2-O-glucuronide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9426   -1.8000    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -0.8629    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.4594    2.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.1675    0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8247   -0.7700    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.0918   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0423   -0.7835   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.1811   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5806   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.7726   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.1536   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.9710    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.2110    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.3530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.1277    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.0260   -1.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0784    1.2516   -2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6222   -1.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1969   -2.0069   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.1715   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5346    1.1258   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.5368    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.8751    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.9427    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.3664   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.7377   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.4034    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0684    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2536    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.6490   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.7346   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3353   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4897   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.8130    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.2326    0.1725 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  4  1  0
 14  8  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  1
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phenylacetylglutamine                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       6.435 -10.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.101 -11.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.101 -12.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.435 -13.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.769 -12.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.769 -11.330   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.435  -9.020   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.768 -10.560   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.102 -10.560   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.435  -7.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.435  -4.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.101  -5.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.101  -6.710   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.769  -6.710   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.769  -5.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.102  -4.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.435  -2.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.768  -4.400   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.768  -7.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.102  -2.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.436  -5.170   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    1   10                                                       
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    7   13   14                                                  
CONECT   11   12   15   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   10   12   19                                                  
CONECT   14   10   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   20   21                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0060017
HETATM    1  O1  UNL     1      -1.943  -1.800   2.758  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.552  -0.863   2.205  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.762  -0.459   2.753  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.035  -0.167   0.990  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.825  -0.770   0.667  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.167  -0.092  -0.360  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.042  -0.783  -0.586  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.250  -0.181  -0.273  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.001   0.581  -1.137  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.530   0.773  -2.431  1.00  0.00           O  
HETATM   11  C6  UNL     1       4.213   1.154  -0.735  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.690   0.971   0.540  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.951   0.211   1.419  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.756  -0.353   1.019  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.000  -1.128   1.909  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.964  -0.026  -1.613  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.078   1.252  -2.149  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.344  -0.622  -1.399  1.00  0.00           C  
HETATM   19  O8  UNL     1      -2.197  -2.007  -1.449  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.006  -0.172  -0.135  1.00  0.00           C  
HETATM   21  O9  UNL     1      -3.535   1.126  -0.285  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.964   0.537   2.899  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.841   0.875   1.304  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.011   0.943   0.015  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.672   0.366  -2.724  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.762   1.738  -1.441  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.628   1.403   0.881  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.337   0.068   2.436  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.363  -1.254   2.844  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.465  -0.649  -2.384  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.240   1.735  -2.116  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.957  -0.335  -2.297  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.041  -2.490  -1.343  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.896  -0.813   0.048  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.397   1.233   0.173  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   20   23
CONECT    5    6
CONECT    6    7   16   24
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   20   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   35
END

HMDB0060017
     RDKit          3D
Pyrogallol-2-O-glucuronide
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9426   -1.8000    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -0.8629    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.4594    2.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.1675    0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8247   -0.7700    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.0918   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0423   -0.7835   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.1811   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5806   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.7726   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    1.1536   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.9710    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.2110    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.3530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.1277    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.0260   -1.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0784    1.2516   -2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6222   -1.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1969   -2.0069   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.1715   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5346    1.1258   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.5368    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.8751    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.9427    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.3664   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.7377   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.4034    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0684    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2536    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.6490   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.7346   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.3353   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4897   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.8130    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.2326    0.1725 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  4  1  0
 14  8  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  1
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-(2,6-Dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₁₄O₉

Average Molecular Weight

302.2342

Monoisotopic Molecular Weight

302.063782046

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1

InChI Key

SOHXEAWMMVSJFL-COGRHJPHSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0060017)
Kidney (HMDB: HMDB0060017)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060017)

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
Water Solubility	34.7 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-0.89	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.01 m³·mol⁻¹	ChemAxon
Polarizability	26.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.007	31661259
DarkChem	[M-H]-	166.297	31661259
DeepCCS	[M+H]+	165.232	30932474
DeepCCS	[M-H]-	162.837	30932474
DeepCCS	[M-2H]-	196.762	30932474
DeepCCS	[M+Na]+	171.616	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	163.0	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrogallol-2-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O	4751.5	Standard polar	33892256
Pyrogallol-2-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O	2822.0	Standard non polar	33892256
Pyrogallol-2-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O	2529.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrogallol-2-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@H](C(=O)O)[C@H]1O	2574.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2579.6	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2653.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@H]1O	2552.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2550.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@@H]1O[Si](C)(C)C	2581.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2612.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2562.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2627.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2566.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	2565.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2634.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2562.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	2576.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2651.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2611.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2586.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2632.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2602.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2643.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2654.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2605.6	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2587.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2624.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2641.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2608.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2614.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2584.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2652.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2613.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2653.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2675.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2665.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2630.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2649.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2674.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2664.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2673.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2649.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2663.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2685.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2703.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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	2717.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2709.6	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2709.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2727.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=CC=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	2751.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@H](C(=O)O)[C@H]1O	2854.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2866.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2910.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@H]1O	2828.3	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2851.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3100.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3121.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3097.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3144.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3097.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3082.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3150.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3107.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3095.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3162.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3116.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #1	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=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3283.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3355.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3339.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3362.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3365.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3357.6	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3308.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3349.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3369.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3360.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[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]1O	3331.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3301.5	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3374.6	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3363.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3524.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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	3561.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3563.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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	3509.0	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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	3528.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3534.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3555.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[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]1O	3527.2	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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	3524.7	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3569.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3545.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3712.8	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O)C=CC=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[Si](C)(C)C(C)(C)C	3746.1	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=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	3717.4	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=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	3712.9	Semi standard non polar	33892256
Pyrogallol-2-O-glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=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	3743.8	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 - Pyrogallol-2-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9540000000-d446400c4b75e38d7999	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS (5 TMS) - 70eV, Positive	splash10-0002-2022039000-d27e0d1bebce0a810ed2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-2-O-glucuronide GC-MS ("Pyrogallol-2-O-glucuronide,4TBDMS,#4" 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 - Pyrogallol-2-O-glucuronide 10V, Positive-QTOF	splash10-004r-0953000000-f753532b483b88fb7703	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 20V, Positive-QTOF	splash10-004i-0900000000-b35eae5d65707692eb25	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 40V, Positive-QTOF	splash10-00or-9700000000-ce1a42e7b214a4adc034	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 10V, Negative-QTOF	splash10-0ufr-1957000000-215486f29e2f14a4d42d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 20V, Negative-QTOF	splash10-004i-3920000000-2e4c19a552db215bbaa2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 40V, Negative-QTOF	splash10-004i-7900000000-be32cededda271fc0e32	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 10V, Positive-QTOF	splash10-0ke9-0902000000-90832c72476c9a851298	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 20V, Positive-QTOF	splash10-0a6r-0910000000-287854a1c04dbf61f7cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 40V, Positive-QTOF	splash10-056r-5910000000-68497ffb90bc4ded5e7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 10V, Negative-QTOF	splash10-0ue9-0379000000-31a6d88a4f33b906f01f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 20V, Negative-QTOF	splash10-0ae9-4920000000-bab275ec03b6929f0682	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-2-O-glucuronide 40V, Negative-QTOF	splash10-00kf-9200000000-60b8ec5ea3c1a1fb20a6	2021-10-12	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

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

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

FDB093750

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

122553541

PDB ID

Not Available

ChEBI ID

89612

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Pyrogallol-2-O-glucuronide (HMDB0060017)

MOL for HMDB0060017 (Pyrogallol-2-O-glucuronide)

3D MOL for HMDB0060017 (Pyrogallol-2-O-glucuronide)

3D SDF for HMDB0060017 (Pyrogallol-2-O-glucuronide)

3D-SDF for HMDB0060017 (Pyrogallol-2-O-glucuronide)

PDB for HMDB0060017 (Pyrogallol-2-O-glucuronide)

3D PDB for HMDB0060017 (Pyrogallol-2-O-glucuronide)

SMILES for HMDB0060017 (Pyrogallol-2-O-glucuronide)

INCHI for HMDB0060017 (Pyrogallol-2-O-glucuronide)

Structure for HMDB0060017 (Pyrogallol-2-O-glucuronide)

3D Structure for HMDB0060017 (Pyrogallol-2-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra