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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:19:44 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0060014

Secondary Accession Numbers

HMDB60014

Metabolite Identification

Common Name

Phenol glucuronide

Description

Phenol 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. Phenol glucuronide 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

HMDB0060014
     RDKit          3D
Phenol glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3211   -2.3881    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.6903    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.3367    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.2437    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1580    0.2674    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.3359    0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7780   -0.5815    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.3867    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.8584    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.0348    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0773    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3286    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.5156    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.2678   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    0.7600   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.2130   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6683    1.5824   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.5060   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9968    1.4712    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.7159    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.1167    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    1.3639    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    1.7783    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    2.0180    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.0013    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -2.2135    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -2.5072    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.7491   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.1297   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    2.1005   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    1.1100   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.2135   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    2.2658   -0.1666 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  6
  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  1
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  END

Phenylacetylglutamine
  Mrv1652304062013142D          

 19 20  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
    4.1618   -4.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -3.1821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1618   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -4.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5907   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3052   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -5.6571    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
  8  7  1  1  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  6  0  0  0
  9 16  1  1  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060014

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](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-GOVZDWNOSA-N

> <FORMULA>
C12H14O7

> <MOLECULAR_WEIGHT>
270.2354

> <EXACT_MASS>
270.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19251156727905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060014
     RDKit          3D
Phenol glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3211   -2.3881    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.6903    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.3367    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.2437    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1580    0.2674    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.3359    0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7780   -0.5815    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.3867    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.8584    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.0348    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0773    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3286    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.5156    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.2678   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    0.7600   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.2130   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6683    1.5824   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.5060   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9968    1.4712    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.7159    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.1167    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    1.3639    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    1.7783    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    2.0180    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.0013    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -2.2135    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -2.5072    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.7491   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.1297   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    2.1005   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    1.1100   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.2135   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    2.2658   -0.1666 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  6
  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  1
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phenylacetylglutamine                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-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  C   UNK     0       7.769  -8.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.102  -5.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.769  -6.710   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.102  -9.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.436  -8.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.436  -6.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.770  -9.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.770  -5.940   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.102  -4.400   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.435  -5.940   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.103  -8.250   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.770 -10.560   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7   10   11                                                  
CONECT    9   10   13   16                                                  
CONECT   10    8    9   17                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9   15                                                  
CONECT   14   12   18   19                                                  
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   14                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0060014
HETATM    1  O1  UNL     1      -3.321  -2.388   0.373  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.331  -1.690   0.684  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.111  -2.337   0.805  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.386  -0.244   0.925  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.158   0.267   1.241  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.249   0.336   0.192  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.778  -0.581   0.291  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.120  -0.387   0.413  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.673   0.858   0.458  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.053   1.035   0.584  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.878  -0.077   0.666  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.301  -1.329   0.618  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.947  -1.516   0.495  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.960   0.268  -1.169  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.120   0.760  -2.148  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.158   1.213  -1.019  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.668   1.582  -2.245  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.143   0.506  -0.140  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.997   1.471   0.412  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.900  -2.716   1.738  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.011  -0.117   1.863  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.164   1.364   0.226  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.113   1.778   0.402  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.488   2.018   0.620  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.958   0.001   0.765  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.921  -2.213   0.680  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.516  -2.507   0.460  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.262  -0.749  -1.431  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.033   0.130  -2.885  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.785   2.100  -0.437  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.495   1.110  -2.504  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.736  -0.213  -0.765  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.085   2.266  -0.167  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

HMDB0060014
     RDKit          3D
Phenol glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.3211   -2.3881    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.6903    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.3367    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.2437    0.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1580    0.2674    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.3359    0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7780   -0.5815    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.3867    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.8584    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.0348    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.0773    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3286    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.5156    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.2678   -1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    0.7600   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.2130   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6683    1.5824   -2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.5060   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9968    1.4712    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.7159    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.1167    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    1.3639    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    1.7783    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    2.0180    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.0013    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -2.2135    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -2.5072    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.7491   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.1297   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    2.1005   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    1.1100   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.2135   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    2.2658   -0.1666 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  6
  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  1
 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
Phenyl beta-D-glucopyranosiduronic acid	ChEBI
Phenyl beta-D-glucosiduronic acid	ChEBI
Phenyl beta-D-glucuronide	ChEBI
Phenyl beta-glucuronide	ChEBI
Phenyl glucuronide	ChEBI
Phenyl b-D-glucopyranosiduronate	Generator
Phenyl b-D-glucopyranosiduronic acid	Generator
Phenyl beta-D-glucopyranosiduronate	Generator
Phenyl β-D-glucopyranosiduronate	Generator
Phenyl β-D-glucopyranosiduronic acid	Generator
Phenyl b-D-glucosiduronate	Generator
Phenyl b-D-glucosiduronic acid	Generator
Phenyl beta-D-glucosiduronate	Generator
Phenyl β-D-glucosiduronate	Generator
Phenyl β-D-glucosiduronic acid	Generator
Phenyl b-D-glucuronide	Generator
Phenyl β-D-glucuronide	Generator
Phenyl b-glucuronide	Generator
Phenyl β-glucuronide	Generator
Phenol O-(b-D-glucuronide)	HMDB
Phenol O-(β-D-glucuronide)	HMDB

Chemical Formula

C₁₂H₁₄O₇

Average Molecular Weight

270.2354

Monoisotopic Molecular Weight

270.073952802

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](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-GOVZDWNOSA-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

beta-D-glucosiduronic acid (CHEBI:64681 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21784895)

Organ

Liver (HMDB: HMDB0060014)
Kidney (HMDB: HMDB0060014)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Cellular substructure

Cytoplasm (HMDB: HMDB0060014)

Source

Endogenous

Endogenous (HMDB: HMDB0060014)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	25.19 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]+	165.497	31661259
DarkChem	[M-H]-	160.539	31661259
DeepCCS	[M+H]+	162.198	30932474
DeepCCS	[M-H]-	159.84	30932474
DeepCCS	[M-2H]-	194.042	30932474
DeepCCS	[M+Na]+	168.979	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.92 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4496 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1228.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	322.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	378.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	651.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	304.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	963.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	449.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	275.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	169.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenol glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3907.1	Standard polar	33892256
Phenol glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2329.5	Standard non polar	33892256
Phenol glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2331.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenol glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2225.7	Semi standard non polar	33892256
Phenol glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2229.5	Semi standard non polar	33892256
Phenol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@H]1O	2227.9	Semi standard non polar	33892256
Phenol glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2200.4	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@@H]1O[Si](C)(C)C	2255.1	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2225.4	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2249.6	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2232.0	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2245.5	Semi standard non polar	33892256
Phenol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2227.9	Semi standard non polar	33892256
Phenol glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2293.6	Semi standard non polar	33892256
Phenol glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2276.5	Semi standard non polar	33892256
Phenol glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2274.0	Semi standard non polar	33892256
Phenol glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2293.4	Semi standard non polar	33892256
Phenol glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](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	2353.9	Semi standard non polar	33892256
Phenol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2494.4	Semi standard non polar	33892256
Phenol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2505.2	Semi standard non polar	33892256
Phenol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@H]1O	2484.0	Semi standard non polar	33892256
Phenol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2494.9	Semi standard non polar	33892256
Phenol 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=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	2760.2	Semi standard non polar	33892256
Phenol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2766.7	Semi standard non polar	33892256
Phenol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2748.2	Semi standard non polar	33892256
Phenol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2774.5	Semi standard non polar	33892256
Phenol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2760.3	Semi standard non polar	33892256
Phenol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2771.6	Semi standard non polar	33892256
Phenol 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=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2967.3	Semi standard non polar	33892256
Phenol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](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	2972.7	Semi standard non polar	33892256
Phenol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](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	2969.3	Semi standard non polar	33892256
Phenol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](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	3002.6	Semi standard non polar	33892256
Phenol glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](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	3206.8	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 - Phenol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9420000000-0fefaf020bae70afa938	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-5022690000-2ca6b40cbaa0f2cf24a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenol glucuronide 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 - Phenol glucuronide 10V, Positive-QTOF	splash10-006t-9180000000-435ba7a802104a6c53b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 20V, Positive-QTOF	splash10-0002-9010000000-4a96bdc7c80e372f55af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 40V, Positive-QTOF	splash10-0002-9100000000-2de9ce0fdd7bd3e2063e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 10V, Negative-QTOF	splash10-014l-5290000000-12b7d5a1e129d84311bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 20V, Negative-QTOF	splash10-0006-9120000000-b6eff363e23aef9a5536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 40V, Negative-QTOF	splash10-0006-9000000000-b7f30e0e3751980ba734	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 10V, Positive-QTOF	splash10-00di-4790000000-1866b9faf3962a3df6f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 20V, Positive-QTOF	splash10-0ukj-4970000000-6e0e130559b1d574333d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 40V, Positive-QTOF	splash10-004i-9200000000-6741b083b52d9d86ff61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 10V, Negative-QTOF	splash10-0006-8490000000-18f934178602ded15e50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 20V, Negative-QTOF	splash10-0006-9100000000-711735f2fba8c7dfce1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenol glucuronide 40V, Negative-QTOF	splash10-0006-9000000000-5451e316623db6bb4688	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

Cytoplasm

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hemodialysis patients with colons	21784895	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hemodialysis patients without colons	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

87235

PDB ID

Not Available

ChEBI ID

64681

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 Phenol glucuronide (HMDB0060014)

MOL for HMDB0060014 (Phenol glucuronide)

3D MOL for HMDB0060014 (Phenol glucuronide)

3D SDF for HMDB0060014 (Phenol glucuronide)

3D-SDF for HMDB0060014 (Phenol glucuronide)

PDB for HMDB0060014 (Phenol glucuronide)

3D PDB for HMDB0060014 (Phenol glucuronide)

SMILES for HMDB0060014 (Phenol glucuronide)

INCHI for HMDB0060014 (Phenol glucuronide)

Structure for HMDB0060014 (Phenol glucuronide)

3D Structure for HMDB0060014 (Phenol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra