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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (13) Show 13 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 16:58:31 UTC

Update Date

2021-09-14 15:45:26 UTC

HMDB ID

HMDB0010325

Secondary Accession Numbers

HMDB10325

Metabolite Identification

Common Name

Ethyl glucuronide

Description

Ethyl glucuronide is a natural human metabolite of Ethanol 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. Ethyl glucuronide is a general biomarker for the consumption of alcohol

Structure

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

HMDB0010325
     RDKit          3D
Ethyl glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0859    1.0452    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.5363   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.5317    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0493   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    1.0342   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.4112   -0.5870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4575    1.2808   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.7702   -1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6034   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1284    0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3613   -0.6913    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -1.1050    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9329   -0.7835    2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.2187    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0028   -2.2330   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5576   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    2.1210    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.7146    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.4943   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.2191   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.1843   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.4626   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    3.2865   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.7499    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.6295    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.1059    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.6184    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.5719    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -2.6846   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 14  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  6
  6 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  1
 15 29  1  0
M  END


  Mrv0541 02241200502D          

 15 15  0  0  1  0            999 V2000
   17.7362   -4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   -7.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1651   -6.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -6.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1651   -3.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   -6.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506   -5.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0217   -5.8535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4506   -5.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0217   -5.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1651   -4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  6  0  0  0
  2 14  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010325

> <DATABASE_NAME>
hmdb

> <SMILES>
CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1

> <INCHI_KEY>
IWJBVMJWSPZNJH-UQGZVRACSA-N

> <FORMULA>
C8H14O7

> <MOLECULAR_WEIGHT>
222.1926

> <EXACT_MASS>
222.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.601965481711993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.6123302216666664

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228058890962272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452544834772202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864918310009926

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
45.290600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010325
     RDKit          3D
Ethyl glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0859    1.0452    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.5363   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.5317    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0493   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    1.0342   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.4112   -0.5870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4575    1.2808   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.7702   -1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6034   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1284    0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3613   -0.6913    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -1.1050    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9329   -0.7835    2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.2187    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0028   -2.2330   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5576   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    2.1210    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.7146    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.4943   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.2191   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.1843   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.4626   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    3.2865   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.7499    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.6295    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.1059    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.6184    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.5719    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -2.6846   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 14  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  6
  6 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  1
 15 29  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      33.108  -8.616   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.440  -8.616   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.108 -13.237   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.775 -11.697   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.440 -11.697   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.775  -7.076   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      37.109  -9.386   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      33.108 -11.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.441 -10.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.774 -10.927   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.441  -9.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.774  -9.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.775  -8.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.440  -7.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.106  -6.306   0.000  0.00  0.00           C+0
CONECT    1   11   12                                                       
CONECT    2   12   14                                                       
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6   13                                                            
CONECT    7   13                                                            
CONECT    8    3    9   10                                                  
CONECT    9    4    8   11                                                  
CONECT   10    5    8   12                                                  
CONECT   11    1    9   13                                                  
CONECT   12    1    2   10                                                  
CONECT   13    6    7   11                                                  
CONECT   14    2   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0010325
HETATM    1  C1  UNL     1       4.086   1.045   0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.820   0.536  -0.362  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.756   0.532   0.532  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.632   0.049  -0.123  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.348   1.034  -0.224  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.514   0.411  -0.587  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.458   1.281  -1.314  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.548   0.770  -1.677  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.226   2.603  -1.619  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.119  -0.128   0.702  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.361  -0.691   0.425  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.138  -1.105   1.263  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.933  -0.783   2.606  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.139  -1.219   0.500  1.00  0.00           C  
HETATM   15  O7  UNL     1       0.003  -2.233  -0.449  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.949   0.558  -0.273  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.229   2.121   0.152  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.187   0.715   1.331  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.991  -0.494  -0.757  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.546   1.219  -1.204  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.932  -0.184  -1.162  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.304  -0.463  -1.236  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.441   3.286  -0.878  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.252   0.750   1.375  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.280  -1.629   0.122  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.651  -2.106   1.272  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.736  -1.618   3.102  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.921  -1.572   1.209  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.880  -2.685  -0.392  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5   14   21
CONECT    5    6
CONECT    6    7   10   22
CONECT    7    8    8    9
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28
CONECT   15   29
END

HMDB0010325
     RDKit          3D
Ethyl glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0859    1.0452    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.5363   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.5317    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.0493   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    1.0342   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.4112   -0.5870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4575    1.2808   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.7702   -1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6034   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1284    0.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3613   -0.6913    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -1.1050    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9329   -0.7835    2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.2187    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0028   -2.2330   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5576   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    2.1210    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.7146    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.4943   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.2191   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.1843   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.4626   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    3.2865   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.7499    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.6295    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.1059    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.6184    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.5719    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -2.6846   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 14  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  6
  6 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  1
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-D-Ethyl glucuronide	HMDB
D-Ethyl glucuronide	HMDB
Ethyl beta-D-glucopyranosiduronate	HMDB
Ethyl beta-D-glucopyranosiduronic acid	HMDB
Ethylglucuronide	HMDB
Ethyl beta-D-6-glucosiduronic acid	HMDB
Ethyl-beta-D-glucopyranosiduronic acid	HMDB

Chemical Formula

C₈H₁₄O₇

Average Molecular Weight

222.1926

Monoisotopic Molecular Weight

222.073952802

IUPAC Name

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

Traditional Name

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

CAS Registry Number

17685-04-0

SMILES

CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1

InChI Key

IWJBVMJWSPZNJH-UQGZVRACSA-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

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-glucosiduronic acid (CHEBI:87248 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 17558515)

Excreta

Urine (PMID: 17558515)
Feces (PMID: 25037050)

Organ

Liver (HMDB: HMDB0010325)
Kidney (HMDB: HMDB0010325)

Cellular substructure

Cytoplasm (HMDB: HMDB0010325)

Source

Endogenous

Endogenous (HMDB: HMDB0010325)

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)

Beverage

Alcoholic beverage

Alcohols (HMDB: HMDB0010325)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0010325)

Industrial application

Pharmaceutical industry

Biomarker

Ethanol Consumption (MarkerDB: MDB00000789)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	143.967	30932474
[M-H]-	Not Available	143.967	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000405

Predicted Molecular Properties

Property	Value	Source
Water Solubility	281 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.6	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	3.45	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	45.29 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.079	31661259
DarkChem	[M-H]-	150.42	31661259
DeepCCS	[M+H]+	152.374	30932474
DeepCCS	[M-H]-	149.979	30932474
DeepCCS	[M-2H]-	183.752	30932474
DeepCCS	[M+Na]+	158.828	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.6	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl glucuronide	CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3350.3	Standard polar	33892256
Ethyl glucuronide	CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	1799.7	Standard non polar	33892256
Ethyl glucuronide	CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	1795.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl glucuronide,1TMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1755.0	Semi standard non polar	33892256
Ethyl glucuronide,1TMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1765.9	Semi standard non polar	33892256
Ethyl glucuronide,1TMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1769.7	Semi standard non polar	33892256
Ethyl glucuronide,1TMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1730.9	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1787.2	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1818.4	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1819.7	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1818.7	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #5	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1820.3	Semi standard non polar	33892256
Ethyl glucuronide,2TMS,isomer #6	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1767.5	Semi standard non polar	33892256
Ethyl glucuronide,3TMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1910.0	Semi standard non polar	33892256
Ethyl glucuronide,3TMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1929.8	Semi standard non polar	33892256
Ethyl glucuronide,3TMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1893.0	Semi standard non polar	33892256
Ethyl glucuronide,3TMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1902.5	Semi standard non polar	33892256
Ethyl glucuronide,4TMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1979.7	Semi standard non polar	33892256
Ethyl glucuronide,1TBDMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2012.9	Semi standard non polar	33892256
Ethyl glucuronide,1TBDMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2032.2	Semi standard non polar	33892256
Ethyl glucuronide,1TBDMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2033.8	Semi standard non polar	33892256
Ethyl glucuronide,1TBDMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2006.5	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2286.3	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2273.6	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2289.8	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2298.3	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #5	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2298.3	Semi standard non polar	33892256
Ethyl glucuronide,2TBDMS,isomer #6	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2284.5	Semi standard non polar	33892256
Ethyl glucuronide,3TBDMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2519.3	Semi standard non polar	33892256
Ethyl glucuronide,3TBDMS,isomer #2	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2557.7	Semi standard non polar	33892256
Ethyl glucuronide,3TBDMS,isomer #3	CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2529.7	Semi standard non polar	33892256
Ethyl glucuronide,3TBDMS,isomer #4	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2530.2	Semi standard non polar	33892256
Ethyl glucuronide,4TBDMS,isomer #1	CCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2785.8	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 - Ethyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9410000000-77cae13fed2e296f6a0a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-009g-8254900000-dbc7905c64f4d6c6a645	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl glucuronide Linear Ion Trap , negative-QTOF	splash10-0udi-4890000000-22bbf1d27513abbc4cfd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl glucuronide Linear Ion Trap , positive-QTOF	splash10-0002-0900000000-c991a29e531b11e9e9dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl glucuronide Linear Ion Trap , positive-QTOF	splash10-014l-0290000000-5c96b903d2049e657eeb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl glucuronide 35V, Negative-QTOF	splash10-0579-9100000000-574f7dab03f5e9e911d8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 10V, Positive-QTOF	splash10-05fr-1390000000-6f0d01e2c2dedcfb98ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 20V, Positive-QTOF	splash10-0002-9420000000-a3098ade16fdf9b05052	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 40V, Positive-QTOF	splash10-05bn-9400000000-5890470fb87ff2a3a081	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 10V, Negative-QTOF	splash10-00fr-6890000000-44d0dac876aec6a96f94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 20V, Negative-QTOF	splash10-0fi1-8920000000-e1b809a1db134579a9cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 40V, Negative-QTOF	splash10-0a4m-9200000000-6e92b75ca9f14bb66ffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 10V, Positive-QTOF	splash10-00di-0190000000-bd559ab7f86552d13932	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 20V, Positive-QTOF	splash10-05ir-4950000000-3857407cdb13ff625a3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 40V, Positive-QTOF	splash10-0bta-9100000000-f0bdc6ca12c592869282	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 10V, Negative-QTOF	splash10-00di-0290000000-0202a2127bad6b7a0c6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 20V, Negative-QTOF	splash10-05fr-9640000000-196f5e0b3534c37315c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glucuronide 40V, Negative-QTOF	splash10-0a4i-9100000000-edcd6189be97a52e8de9	2021-09-24	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
Feces
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	2.9 +/- 1.3 uM	Adult (>18 years old)	Both	Normal	17558515	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24740205	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24740205	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	26.38 +/- 15.26 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17558515	details
Urine	Detected and Quantified	8.2 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	0.0248 umol/mmol creatinine	Adult (>18 years old)	Female	High risk of coronary artery disease	19759165	details
Urine	Detected and Quantified	0.108 umol/mmol creatinine	Adult (>18 years old)	Male	High risk of coronary artery disease	19759165	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Diabetes mellitus	Rosa Va ́zqu...	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Diabetes mellitus type 2
Rosa Va ́zquez-Fresno et al. An NMR metabolomics approach reveals a combined-biomarkers model in a wine interventional trial with validation in free-living individuals of the PREDIMED study. Metabolomics (2015) 11:797- 806 [Link]

Associated OMIM IDs

114500 (Colorectal cancer)
125853 (Diabetes mellitus type 2)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027477

KNApSAcK ID

Not Available

Chemspider ID

19355701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl glucuronide

METLIN ID

Not Available

PubChem Compound

18392195

PDB ID

Not Available

ChEBI ID

87248

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000789

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Bouatra S, Aziat F, Mandal R, Guo AC, Wilson MR, Knox C, Bjorndahl TC, Krishnamurthy R, Saleem F, Liu P, Dame ZT, Poelzer J, Huynh J, Yallou FS, Psychogios N, Dong E, Bogumil R, Roehring C, Wishart DS: The human urine metabolome. PLoS One. 2013 Sep 4;8(9):e73076. doi: 10.1371/journal.pone.0073076. eCollection 2013. [PubMed:24023812 ]

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

References

Enzyme Details

2. 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

References

Enzyme Details

3. 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

References

Enzyme Details

4. 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

References

Enzyme Details

5. 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

References

Enzyme Details

6. 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

References

Enzyme Details

7. UDP-glucuronosyltransferase 1-8

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:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

References

Enzyme Details

8. 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

References

Enzyme Details

9. UDP-glucuronosyltransferase 1-10

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:: UGT1A10
Uniprot ID:: Q9HAW8
Molecular weight:: 59809.075

References

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

References

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ethyl glucuronide (HMDB0010325)

MOL for HMDB0010325 (Ethyl glucuronide)

3D MOL for HMDB0010325 (Ethyl glucuronide)

3D SDF for HMDB0010325 (Ethyl glucuronide)

3D-SDF for HMDB0010325 (Ethyl glucuronide)

PDB for HMDB0010325 (Ethyl glucuronide)

3D PDB for HMDB0010325 (Ethyl glucuronide)

SMILES for HMDB0010325 (Ethyl glucuronide)

INCHI for HMDB0010325 (Ethyl glucuronide)

Structure for HMDB0010325 (Ethyl glucuronide)

3D Structure for HMDB0010325 (Ethyl glucuronide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

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