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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-04 20:35:28 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0059806

Secondary Accession Numbers

HMDB59806

Metabolite Identification

Common Name

Phenylglucuronide

Description

Phenylglucuronide 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. Phenylglucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds comprising the glucuronic acid linked to another substance via a glycosidic bond.

Structure

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

HMDB0059806
     RDKit          3D
Phenylglucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.6620   -2.9296    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.7585    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.4964    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.6412    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9109   -1.1231   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.0117   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.4743   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.2647   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.4659    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.6214    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.0469    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.6900   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.8416   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.7854   -1.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7310    2.1525   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.4017   -1.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3710   -0.9263   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    0.4340   -0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4232    1.6791    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -0.6940    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.2256    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.6162    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.9370    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.1958    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.1772    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.1532   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.4235   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.5624   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.6104   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.0684   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.0508   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.2931    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.6337    1.5020 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
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  END


  Mrv1652304062013102D          

 19 20  0  0  0  0            999 V2000
    2.1434    2.0625    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
    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
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
  9 15  1  1  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059806

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1

> <INCHI_KEY>
WVHAUDNUGBNUDZ-SDQGTYQYSA-N

> <FORMULA>
C12H14O7

> <MOLECULAR_WEIGHT>
270.2354

> <EXACT_MASS>
270.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.17685048949241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.27811306099999966

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21682142409573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3626031250011943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613714494

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
60.050700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059806
     RDKit          3D
Phenylglucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.6620   -2.9296    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.7585    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.4964    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.6412    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9109   -1.1231   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.0117   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.4743   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.2647   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.4659    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.6214    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.0469    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.6900   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.8416   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.7854   -1.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7310    2.1525   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.4017   -1.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3710   -0.9263   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    0.4340   -0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4232    1.6791    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -0.6940    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.2256    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.6162    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.9370    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.1958    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.1772    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.1532   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.4235   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.5624   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.6104   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.0684   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.0508   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.2931    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.6337    1.5020 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
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   18                                                  
CONECT    7    8    9   13                                                  
CONECT    8    7   10   14                                                  
CONECT    9    7   12   15                                                  
CONECT   10    8   11   19                                                  
CONECT   11   10   16   17                                                  
CONECT   12    9   18   19                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18    6   12                                                       
CONECT   19   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0059806
HETATM    1  O1  UNL     1      -2.662  -2.930   0.692  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.893  -1.758   1.069  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.028  -1.496   1.825  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.977  -0.641   0.722  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.911  -1.123  -0.036  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.119   0.012  -0.346  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.104  -0.474  -0.774  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.294  -0.265  -0.149  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.421   0.466   0.998  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.688   0.621   1.560  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.788   0.047   0.965  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.652  -0.690  -0.193  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.420  -0.842  -0.740  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.791   0.785  -1.493  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.731   2.152  -1.201  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.254   0.402  -1.470  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.371  -0.926  -1.916  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.713   0.434  -0.028  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.423   1.679   0.512  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.025  -0.694   2.471  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.603  -0.226   1.698  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.122   0.616   0.574  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.596   0.937   1.504  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.791   1.196   2.462  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.764   0.177   1.414  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.501  -1.153  -0.682  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.290  -1.424  -1.661  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.335   0.562  -2.460  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.229   2.610  -1.911  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.872   1.068  -2.102  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.982  -1.051  -2.819  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.822   0.293   0.014  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.444   1.634   1.502  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   18   21
CONECT    5    6
CONECT    6    7   14   22
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
CONECT   14   15   16   28
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0059806
     RDKit          3D
Phenylglucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.6620   -2.9296    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.7585    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.4964    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.6412    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9109   -1.1231   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.0117   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.4743   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.2647   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.4659    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.6214    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.0469    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.6900   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.8416   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.7854   -1.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7310    2.1525   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.4017   -1.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3710   -0.9263   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    0.4340   -0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4232    1.6791    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -0.6940    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.2256    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.6162    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.9370    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.1958    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.1772    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.1532   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.4235   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.5624   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.6104   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.0684   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.0508   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.2931    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.6337    1.5020 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
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-phenoxyoxane-2-carboxylate	Generator
Phenylglucuronide	MeSH

Chemical Formula

C₁₂H₁₄O₇

Average Molecular Weight

270.2354

Monoisotopic Molecular Weight

270.073952802

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12?/m0/s1

InChI Key

WVHAUDNUGBNUDZ-SDQGTYQYSA-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
O-glycosyl compound
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0059806)
Kidney (HMDB: HMDB0059806)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21784895)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0059806)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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	32 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-0.28	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.05 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	164.454	31661259
DarkChem	[M-H]-	159.166	31661259
DeepCCS	[M+H]+	160.72	30932474
DeepCCS	[M-H]-	158.362	30932474
DeepCCS	[M-2H]-	192.679	30932474
DeepCCS	[M+Na]+	168.501	30932474
AllCCS	[M+H]+	162.9	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.3	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylglucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3906.0	Standard polar	33892256
Phenylglucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2420.3	Standard non polar	33892256
Phenylglucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2368.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylglucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2247.8	Semi standard non polar	33892256
Phenylglucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2255.1	Semi standard non polar	33892256
Phenylglucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O)[C@H]1O	2238.8	Semi standard non polar	33892256
Phenylglucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2227.4	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2282.1	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2246.4	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2258.2	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2249.9	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2263.6	Semi standard non polar	33892256
Phenylglucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2239.9	Semi standard non polar	33892256
Phenylglucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2295.6	Semi standard non polar	33892256
Phenylglucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2307.1	Semi standard non polar	33892256
Phenylglucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2285.0	Semi standard non polar	33892256
Phenylglucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2306.2	Semi standard non polar	33892256
Phenylglucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2378.4	Semi standard non polar	33892256
Phenylglucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2517.6	Semi standard non polar	33892256
Phenylglucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2529.3	Semi standard non polar	33892256
Phenylglucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O)[C@H]1O	2499.0	Semi standard non polar	33892256
Phenylglucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2515.4	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2786.1	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2778.1	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2755.0	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2791.5	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2776.8	Semi standard non polar	33892256
Phenylglucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2774.6	Semi standard non polar	33892256
Phenylglucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2991.7	Semi standard non polar	33892256
Phenylglucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2986.3	Semi standard non polar	33892256
Phenylglucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2973.8	Semi standard non polar	33892256
Phenylglucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3011.0	Semi standard non polar	33892256
Phenylglucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2)[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	3229.3	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 - Phenylglucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9420000000-0fefaf020bae70afa938	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylglucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-5022690000-2ca6b40cbaa0f2cf24a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylglucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylglucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 10V, Positive-QTOF	splash10-0f6t-7090000000-1947064dd09d031aa0cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 20V, Positive-QTOF	splash10-0002-9010000000-509d0f871e9bdeaa3570	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 40V, Positive-QTOF	splash10-00kb-9100000000-6e4530db426f7ca01b55	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 10V, Negative-QTOF	splash10-014l-5190000000-d492f35eff05b37d2cbe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 20V, Negative-QTOF	splash10-0006-9020000000-921c0de6987f15090731	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 40V, Negative-QTOF	splash10-0006-9000000000-b2eb132ca189b338b9e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 10V, Negative-QTOF	splash10-0006-8490000000-18f934178602ded15e50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 20V, Negative-QTOF	splash10-0006-9100000000-952deb82031b04f4710e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 40V, Negative-QTOF	splash10-0006-9000000000-5451e316623db6bb4688	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 10V, Positive-QTOF	splash10-00di-4790000000-1866b9faf3962a3df6f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 20V, Positive-QTOF	splash10-0ukj-4970000000-6e0e130559b1d574333d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylglucuronide 40V, Positive-QTOF	splash10-004i-9200000000-6741b083b52d9d86ff61	2021-09-24	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colectomy patients.	21784895	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hemodialysis patients.	21784895	details

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

Not Available

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

119239

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 Phenylglucuronide (HMDB0059806)

MOL for HMDB0059806 (Phenylglucuronide)

3D MOL for HMDB0059806 (Phenylglucuronide)

3D SDF for HMDB0059806 (Phenylglucuronide)

3D-SDF for HMDB0059806 (Phenylglucuronide)

PDB for HMDB0059806 (Phenylglucuronide)

3D PDB for HMDB0059806 (Phenylglucuronide)

SMILES for HMDB0059806 (Phenylglucuronide)

INCHI for HMDB0059806 (Phenylglucuronide)

Structure for HMDB0059806 (Phenylglucuronide)

3D Structure for HMDB0059806 (Phenylglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra