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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

enzymes (18) Show 18 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:56:01 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0042049

Secondary Accession Numbers

HMDB42049

Metabolite Identification

Common Name

Trichloroethanol glucuronide

Description

Trichloroethanol glucuronide, also known as urochloralic acid or urochloralate, 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. Trichloroethanol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a glucuronic acid moeity (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Structure

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

HMDB0042049
     RDKit          3D
Trichloroethanol glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.7839    2.5685    2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    2.0786    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    2.5989    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.9850    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    0.5376    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.1442    0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8380   -0.4408    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.1539    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.0469   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.8651   -0.4605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.4409   -1.8380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -1.7698   -0.6064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -1.3671   -0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917   -2.1186   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.9868   -0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8575   -2.1110   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.2253    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3020    0.1239   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    3.2687   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.3420   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.6107   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.2490    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.3071    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.9702    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -2.5564   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2699   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -1.8310   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.8889    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.2111    0.4413 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  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  4  1  0
  3 19  1  0
  4 20  1  6
  6 21  1  6
  8 22  1  0
  8 23  1  0
 13 24  1  1
 14 25  1  0
 15 26  1  6
 16 27  1  0
 17 28  1  1
 18 29  1  0
M  END


  Mrv1652304062013092D          

 18 18  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3 13  1  1  0  0  0
  4 14  1  1  0  0  0
 15  6  2  0  0  0  0
 16  6  1  0  0  0  0
 17  1  1  0  0  0  0
  7 17  1  6  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042049

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1

> <INCHI_KEY>
IQOASJJGUQMXDW-GHQVIJFQSA-N

> <FORMULA>
C8H11Cl3O7

> <MOLECULAR_WEIGHT>
325.528

> <EXACT_MASS>
323.957035827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.809256967704176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.3939821523333333

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227833591814804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.213841172380959

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864939429507544

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
60.496500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethanol glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042049
     RDKit          3D
Trichloroethanol glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.7839    2.5685    2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    2.0786    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    2.5989    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.9850    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    0.5376    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.1442    0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8380   -0.4408    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.1539    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.0469   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.8651   -0.4605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.4409   -1.8380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -1.7698   -0.6064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -1.3671   -0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917   -2.1186   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.9868   -0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8575   -2.1110   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.2253    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3020    0.1239   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    3.2687   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.3420   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.6107   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.2490    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.3071    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.9702    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -2.5564   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2699   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -1.8310   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.8889    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.2111    0.4413 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  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  4  1  0
  3 19  1  0
  4 20  1  6
  6 21  1  6
  8 22  1  0
  8 23  1  0
 13 24  1  1
 14 25  1  0
 15 26  1  6
 16 27  1  0
 17 28  1  1
 18 29  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000  -6.160   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       1.540  -4.620   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.540  -4.620   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    8   17                                                       
CONECT    2    3    4   12                                                  
CONECT    3    2    5   13                                                  
CONECT    4    2    7   14                                                  
CONECT    5    3    6   18                                                  
CONECT    6    5   15   16                                                  
CONECT    7    4   17   18                                                  
CONECT    8    1    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    6                                                            
CONECT   16    6                                                            
CONECT   17    1    7                                                       
CONECT   18    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0042049
HETATM    1  O1  UNL     1      -1.784   2.569   2.166  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.017   2.079   1.043  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.052   2.599   0.297  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.224   0.985   0.520  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.215   0.538   1.341  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.704  -0.144   0.447  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.838  -0.441   1.113  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.008   0.154   0.895  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.644  -0.047  -0.439  1.00  0.00           C  
HETATM   10 CL1  UNL     1       5.207   0.865  -0.461  1.00  0.00          CL  
HETATM   11 CL2  UNL     1       2.722   0.441  -1.838  1.00  0.00          CL  
HETATM   12 CL3  UNL     1       4.146  -1.770  -0.606  1.00  0.00          CL  
HETATM   13  C6  UNL     1       0.041  -1.367  -0.079  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.892  -2.119  -0.829  1.00  0.00           O  
HETATM   15  C7  UNL     1      -1.227  -0.987  -0.863  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.858  -2.111  -1.326  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.079  -0.225   0.163  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.302   0.124  -0.343  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.802   3.269  -0.435  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.731   1.342  -0.431  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.821   0.611  -0.348  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.025   1.249   1.192  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.755  -0.307   1.636  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.365  -1.970   0.789  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.476  -2.556  -1.616  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.920  -0.270  -1.645  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.646  -1.831  -1.844  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.128  -0.889   1.059  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.929   0.211   0.441  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   17   20
CONECT    5    6
CONECT    6    7   13   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   11   12
CONECT   13   14   15   24
CONECT   14   25
CONECT   15   16   17   26
CONECT   16   27
CONECT   17   18   28
CONECT   18   29
END

HMDB0042049
     RDKit          3D
Trichloroethanol glucuronide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.7839    2.5685    2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    2.0786    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    2.5989    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.9850    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    0.5376    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.1442    0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8380   -0.4408    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.1539    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.0469   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.8651   -0.4605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.4409   -1.8380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -1.7698   -0.6064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -1.3671   -0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917   -2.1186   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.9868   -0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8575   -2.1110   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.2253    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3020    0.1239   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    3.2687   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.3420   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.6107   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.2490    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.3071    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.9702    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -2.5564   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2699   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -1.8310   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.8889    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.2111    0.4413 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  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  4  1  0
  3 19  1  0
  4 20  1  6
  6 21  1  6
  8 22  1  0
  8 23  1  0
 13 24  1  1
 14 25  1  0
 15 26  1  6
 16 27  1  0
 17 28  1  1
 18 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Urochloralic acid	Kegg
2,2,2-Trichloroethyl beta-D-glucopyranosiduronic acid	Kegg
Urochloralate	Generator
2,2,2-Trichloroethyl b-D-glucopyranosiduronate	Generator
2,2,2-Trichloroethyl b-D-glucopyranosiduronic acid	Generator
2,2,2-Trichloroethyl beta-D-glucopyranosiduronate	Generator
2,2,2-Trichloroethyl β-D-glucopyranosiduronate	Generator
2,2,2-Trichloroethyl β-D-glucopyranosiduronic acid	Generator

Chemical Formula

C₈H₁₁Cl₃O₇

Average Molecular Weight

325.528

Monoisotopic Molecular Weight

323.957035827

IUPAC Name

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

Traditional Name

trichloroethanol glucuronide

CAS Registry Number

97-25-6

SMILES

O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1

InChI Key

IQOASJJGUQMXDW-GHQVIJFQSA-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
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Alkyl chloride
Alkyl halide
Organic oxide
Carbonyl group
Organochloride
Organohalogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosiduronic acid (CHEBI:35021 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 °C	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	15.9 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-0.39	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.21	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	4	ChemAxon
Refractivity	60.5 m³·mol⁻¹	ChemAxon
Polarizability	26.81 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	166.508	30932474
DeepCCS	[M-H]-	164.15	30932474
DeepCCS	[M-2H]-	198.5	30932474
DeepCCS	[M+Na]+	173.708	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.8	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	159.7	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trichloroethanol glucuronide	O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O	3277.1	Standard polar	33892256
Trichloroethanol glucuronide	O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O	2233.2	Standard non polar	33892256
Trichloroethanol glucuronide	O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O	2176.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trichloroethanol glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O	2119.3	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1OCC(Cl)(Cl)Cl	2115.8	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@H]1O	2097.0	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O	2089.1	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@H]1O[Si](C)(C)C	2130.6	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2123.9	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O[Si](C)(C)C	2133.6	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C)[C@H]1O	2137.7	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2098.6	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2114.1	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2212.8	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O[Si](C)(C)C	2211.9	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2205.4	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2235.2	Semi standard non polar	33892256
Trichloroethanol glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2250.3	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O	2396.7	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1OCC(Cl)(Cl)Cl	2389.0	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@H]1O	2374.9	Semi standard non polar	33892256
Trichloroethanol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O	2387.5	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2587.7	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2605.1	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O[Si](C)(C)C(C)(C)C	2594.0	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2600.2	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2614.0	Semi standard non polar	33892256
Trichloroethanol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2621.7	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2831.6	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]1O[Si](C)(C)C(C)(C)C	2841.4	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2834.4	Semi standard non polar	33892256
Trichloroethanol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2857.8	Semi standard non polar	33892256
Trichloroethanol glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[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	3085.6	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 - Trichloroethanol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9211000000-495e7dd44cb7e4a28c2d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichloroethanol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0005-7393461000-9058c49dc6f48c1446b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichloroethanol 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 - Trichloroethanol glucuronide 10V, Positive-QTOF	splash10-05fr-0219000000-a4daa8fb6494256a6da5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 20V, Positive-QTOF	splash10-0002-0911000000-7c87106fcc44781608f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 40V, Positive-QTOF	splash10-06re-7910000000-b9a22f45fc1a6af28846	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 10V, Negative-QTOF	splash10-00di-2749000000-1ebbf007253470bfd68b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 20V, Negative-QTOF	splash10-00ba-5953000000-921524b5f29c7683f301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 40V, Negative-QTOF	splash10-0007-9700000000-904e7e9e2ebe8bdc7758	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 10V, Positive-QTOF	splash10-00di-0009000000-55fab51f1680142a5e2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 20V, Positive-QTOF	splash10-0ab9-0329000000-6e4ee7408afee8367eab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 40V, Positive-QTOF	splash10-03k9-9500000000-096906ff33fd7951adb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 10V, Negative-QTOF	splash10-0fk9-0009000000-b2836d5350aabaa31777	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 20V, Negative-QTOF	splash10-05g0-7396000000-230a8ebdd8185b77fab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethanol glucuronide 40V, Negative-QTOF	splash10-0a4i-9210000000-f503ef096bac83eedd1d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2300807

KEGG Compound ID

C14869

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M03042

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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

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:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. 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

Reactions

2,2,2-Trichloroethanol + Uridine diphosphate glucuronic acid → Trichloroethanol glucuronide + Uridine 5'-diphosphate	details

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

Show all enzymes and transporters

Showing metabocard for Trichloroethanol glucuronide (HMDB0042049)

MOL for HMDB0042049 (Trichloroethanol glucuronide)

3D MOL for HMDB0042049 (Trichloroethanol glucuronide)

3D SDF for HMDB0042049 (Trichloroethanol glucuronide)

3D-SDF for HMDB0042049 (Trichloroethanol glucuronide)

PDB for HMDB0042049 (Trichloroethanol glucuronide)

3D PDB for HMDB0042049 (Trichloroethanol glucuronide)

SMILES for HMDB0042049 (Trichloroethanol glucuronide)

INCHI for HMDB0042049 (Trichloroethanol glucuronide)

Structure for HMDB0042049 (Trichloroethanol glucuronide)

3D Structure for HMDB0042049 (Trichloroethanol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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