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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 16:56:28 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0010324

Secondary Accession Numbers

HMDB10324

Metabolite Identification

Common Name

Benzoyl glucuronide (Benzoic acid)

Description

Benzoyl glucuronide (Benzoic acid) is a natural human metabolite of Benzoic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used 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.

Structure

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

HMDB0010324
     RDKit          3D
Benzoyl glucuronide (Benzoic acid)
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2687   -0.9871    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.5011    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.0313   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.0294    0.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.7490   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.7092   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7553   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.7804   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.7025   -1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.6868   -0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7704    0.7131   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.6042    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0460    2.9417    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.4609    0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6012    2.0612    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.5381    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.0271   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -0.0581   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.6155   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.1250    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.0822    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.4475    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -0.8420    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -3.4511   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.9896   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6672   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.2525    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.4730    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.9920   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.4127    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.4075   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.3331   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843   -0.6444   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.5564    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.4843    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14  4  1  0
 21 16  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv0541 02241200502D          

 21 22  0  0  1  0            999 V2000
   18.4500   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -8.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -5.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   -4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1645   -7.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -7.1596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1645   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8790   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 13  4  1  6  0  0  0
  4 15  1  0  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010324

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1

> <INCHI_KEY>
NLOPFVNXNMEEDI-UNLLLRGISA-N

> <FORMULA>
C13H14O8

> <MOLECULAR_WEIGHT>
298.2455

> <EXACT_MASS>
298.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.295171520276376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.11696483133333291

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212228537569501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1169568332413657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869065379340933

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
65.61280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010324
     RDKit          3D
Benzoyl glucuronide (Benzoic acid)
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2687   -0.9871    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.5011    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.0313   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.0294    0.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.7490   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.7092   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7553   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.7804   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.7025   -1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.6868   -0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7704    0.7131   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.6042    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0460    2.9417    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.4609    0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6012    2.0612    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.5381    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.0271   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -0.0581   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.6155   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.1250    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.0822    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.4475    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -0.8420    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -3.4511   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.9896   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6672   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.2525    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.4730    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.9920   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.4127    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.4075   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.3331   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843   -0.6444   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.5564    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.4843    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14  4  1  0
 21 16  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      34.440 -11.055   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.440 -15.675   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.107 -14.135   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.773 -11.055   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.773 -14.135   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.107  -9.515   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      38.441 -11.825   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.106  -8.745   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      34.440 -14.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.774 -13.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.106 -13.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.774 -11.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.106 -11.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.107 -11.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.773  -9.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.439  -8.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.105  -9.515   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.439  -7.205   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.771  -8.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.105  -6.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.771  -7.205   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   13   15                                                       
CONECT    5   11                                                            
CONECT    6   14                                                            
CONECT    7   14                                                            
CONECT    8   15                                                            
CONECT    9    2   10   11                                                  
CONECT   10    3    9   12                                                  
CONECT   11    5    9   13                                                  
CONECT   12    1   10   14                                                  
CONECT   13    1    4   11                                                  
CONECT   14    6    7   12                                                  
CONECT   15    4    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0010324
HETATM    1  O1  UNL     1       1.269  -0.987   1.666  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.590  -0.501   0.557  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.591   0.031  -0.234  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.767   0.029   0.195  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.547  -0.749  -0.650  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.853  -0.709  -0.228  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.705  -1.755  -0.822  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.915  -1.780  -0.480  1.00  0.00           O  
HETATM    9  O5  UNL     1      -3.268  -2.702  -1.721  1.00  0.00           O  
HETATM   10  C5  UNL     1      -3.385   0.687  -0.525  1.00  0.00           C  
HETATM   11  O6  UNL     1      -4.770   0.713  -0.408  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.707   1.604   0.459  1.00  0.00           C  
HETATM   13  O7  UNL     1      -3.046   2.942   0.272  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.216   1.461   0.257  1.00  0.00           C  
HETATM   15  O8  UNL     1      -0.601   2.061   1.368  1.00  0.00           O  
HETATM   16  C8  UNL     1       2.997  -0.538   0.194  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.469  -0.027  -1.014  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.796  -0.058  -1.366  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.736  -0.615  -0.503  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.289  -1.125   0.694  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.954  -1.082   1.023  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.818  -0.447   1.200  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.877  -0.842   0.890  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.640  -3.451  -1.466  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.064   0.990  -1.534  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.047   1.667  -0.511  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.945   1.252   1.480  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.259   3.473   0.549  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.910   1.992  -0.650  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.699   1.413   2.111  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.776   0.408  -1.699  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.179   0.333  -2.297  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.784  -0.644  -0.772  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.017  -1.556   1.361  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.592  -1.484   1.970  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   14   22
CONECT    5    6
CONECT    6    7   10   23
CONECT    7    8    8    9
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   14   15   29
CONECT   15   30
CONECT   16   17   17   21
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0010324
     RDKit          3D
Benzoyl glucuronide (Benzoic acid)
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2687   -0.9871    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.5011    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.0313   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.0294    0.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.7490   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.7092   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7553   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.7804   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.7025   -1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.6868   -0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7704    0.7131   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.6042    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0460    2.9417    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.4609    0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6012    2.0612    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.5381    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.0271   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -0.0581   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.6155   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.1250    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.0822    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.4475    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -0.8420    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -3.4511   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.9896   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6672   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.2525    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.4730    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.9920   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.4127    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.4075   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.3331   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843   -0.6444   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.5564    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.4843    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14  4  1  0
 21 16  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzoyl glucuronide (benzoate)	Generator
Benzoyl glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-(Benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₃H₁₄O₈

Average Molecular Weight

298.2455

Monoisotopic Molecular Weight

298.068867424

IUPAC Name

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

Traditional Name

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

CAS Registry Number

19237-53-7

SMILES

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

InChI Identifier

InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1

InChI Key

NLOPFVNXNMEEDI-UNLLLRGISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Beta-hydroxy acid
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010324)

Organ

Liver (HMDB: HMDB0010324)
Kidney (HMDB: HMDB0010324)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010324)

Cellular substructure

Cytoplasm (HMDB: HMDB0010324)

Source

Endogenous

Endogenous (HMDB: HMDB0010324)

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

Biological role

Drug metabolite (HMDB: HMDB0010324)

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	30.6 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.12	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.61 m³·mol⁻¹	ChemAxon
Polarizability	27.3 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]+	171.452	31661259
DarkChem	[M-H]-	165.737	31661259
DeepCCS	[M+H]+	164.741	30932474
DeepCCS	[M-H]-	162.355	30932474
DeepCCS	[M-2H]-	196.302	30932474
DeepCCS	[M+Na]+	171.214	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.2	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl glucuronide (Benzoic acid)	O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3751.9	Standard polar	33892256
Benzoyl glucuronide (Benzoic acid)	O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2465.7	Standard non polar	33892256
Benzoyl glucuronide (Benzoic acid)	O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2506.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl glucuronide (Benzoic acid),1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2382.2	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2383.8	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@H]1O	2391.4	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2379.3	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C	2385.8	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2381.5	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2389.2	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2374.4	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2388.0	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2387.3	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2433.2	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2430.7	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2436.4	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2455.6	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2506.0	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O	2637.1	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2633.9	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@H]1O	2635.0	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	2643.6	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	2843.2	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2891.3	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2846.8	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2889.4	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2853.6	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2893.1	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),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](OC(=O)C2=CC=CC=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3055.3	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	3076.2	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	3080.4	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	3109.5	Semi standard non polar	33892256
Benzoyl glucuronide (Benzoic acid),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	3303.5	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 - Benzoyl glucuronide (Benzoic acid) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9530000000-f60223755b69f524f8de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl glucuronide (Benzoic acid) GC-MS (4 TMS) - 70eV, Positive	splash10-0ab9-2911230000-c5dbc920295908ae26fc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl glucuronide (Benzoic acid) 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 - Benzoyl glucuronide (Benzoic acid) 10V, Negative-QTOF	splash10-0fka-1950000000-97993fe52b69a4609e58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 20V, Negative-QTOF	splash10-00fr-4920000000-5fb8d5f797d2fded5a5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 40V, Negative-QTOF	splash10-00fu-9800000000-360f6ed5652d448e8bf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 10V, Negative-QTOF	splash10-002b-0490000000-4df8782f66f4ac3e09ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 20V, Negative-QTOF	splash10-00b9-4930000000-ee51e94bab6dae830153	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 40V, Negative-QTOF	splash10-004i-9200000000-1d1243413cba0fe003d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 10V, Positive-QTOF	splash10-0ab9-0930000000-c367e70b9997f8bb2030	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 20V, Positive-QTOF	splash10-0a4i-0910000000-744fad54eb90f03688bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 40V, Positive-QTOF	splash10-0a4i-4900000000-ec6d302b608911e4ece8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 10V, Positive-QTOF	splash10-0a7j-0940000000-a0946089f9fcdd9d8e28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 20V, Positive-QTOF	splash10-0a4i-1920000000-3086a74d9518bfa6ea26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl glucuronide (Benzoic acid) 40V, Positive-QTOF	splash10-056r-9800000000-5d8f2a710783eb8eca64	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB027476

KNApSAcK ID

Not Available

Chemspider ID

103031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115145

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

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Benzoyl glucuronide (Benzoic acid) (HMDB0010324)

MOL for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

3D MOL for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

3D SDF for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

3D-SDF for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

PDB for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

3D PDB for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

SMILES for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

INCHI for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

Structure for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

3D Structure for HMDB0010324 (Benzoyl glucuronide (Benzoic acid))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes