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

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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 16:36:29 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0010319

Secondary Accession Numbers

HMDB0059804
HMDB10319
HMDB59804

Metabolite Identification

Common Name

Indoxyl glucuronide

Description

Indoxyl glucuronide is a natural human metabolite of indoxyl generated in the liver by UDP-glucuronyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs, and 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. Indoxyl glucuronide has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821 ).

Structure

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

HMDB0010319
     RDKit          3D
Indoxyl glucuronide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.0606    1.8186    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.7204    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.1550    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.1495   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5536    0.7376   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.3761   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    0.0649   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.1837   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.8453   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.8250   -2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.1819   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.1235   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.8148    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.2316    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9368    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.2445   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.3457   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -2.6416   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2769   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7170   -1.8449    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.1009   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5193    0.1695   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.9594    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.0013   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.8980   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.2986   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.2425   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.2090   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    1.0495    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    1.7808    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.2418    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.1490    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.7747   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.8960   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -1.2823    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.4276    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -0.4566   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
 16 11  1  0
  3 23  1  0
  4 24  1  6
  6 25  1  6
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  0
M  END

  Mrv1652306011818522D          

 22 24  0  0  1  0            999 V2000
   18.2695   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2059   -5.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9224   -6.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3078   -7.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4350   -5.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1404   -3.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497   -8.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714   -6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5642   -6.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6277   -5.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0132   -5.7552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0767   -4.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3331   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497   -6.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1690   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1690   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4311   -7.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -6.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7821   -3.4026    0.0000 O   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
 11  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  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  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
 12 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010319

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
KUYNOZVWCFXSNE-BYNIDDHOSA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.2714

> <EXACT_MASS>
309.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.17748828214342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.17935106799999956

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216581835401184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511146254098941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868276404107956

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
71.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inodxyl glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010319
     RDKit          3D
Indoxyl glucuronide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.0606    1.8186    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.7204    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.1550    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.1495   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5536    0.7376   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.3761   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    0.0649   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.1837   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.8453   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.8250   -2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.1819   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.1235   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.8148    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.2316    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9368    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.2445   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.3457   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -2.6416   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2769   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7170   -1.8449    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.1009   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5193    0.1695   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.9594    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.0013   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.8980   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.2986   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.2425   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.2090   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    1.0495    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    1.7808    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.2418    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.1490    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.7747   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.8960   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -1.2823    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.4276    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -0.4566   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
 16 11  1  0
  3 23  1  0
  4 24  1  6
  6 25  1  6
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  0
M  END

HEADER    PROTEIN                                 01-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUN-18         0                                  
HETATM    1  O   UNK     0      34.103  -9.279   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.118 -11.061   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.188 -12.718   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.175 -13.353   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.145  -9.790   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.595  -7.180   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      31.639 -15.003   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      36.160 -11.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.653 -11.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.638 -10.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.625 -10.743   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.610  -8.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.088  -7.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.639 -12.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.182 -12.994   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.182 -14.534   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.538 -13.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.848 -12.224   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.848 -15.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.515 -12.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.515 -14.534   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.060  -6.352   0.000  0.00  0.00           O+0
CONECT    1   11   12                                                       
CONECT    2   11   14                                                       
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6   13                                                            
CONECT    7   16   17                                                       
CONECT    8    3    9   10                                                  
CONECT    9    4    8   11                                                  
CONECT   10    5    8   12                                                  
CONECT   11    1    2    9                                                  
CONECT   12    1   10   13                                                  
CONECT   13    6   12   22                                                  
CONECT   14    2   15   17                                                  
CONECT   15   14   16   18                                                  
CONECT   16    7   15   19                                                  
CONECT   17    7   14                                                       
CONECT   18   15   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0010319
HETATM    1  O1  UNL     1      -1.061   1.819   1.104  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.240   1.720   0.734  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.242   2.155   1.566  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.592   1.149  -0.575  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.554   0.738  -1.346  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.857  -0.376  -0.928  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.312   0.065  -0.291  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.555  -0.184  -0.852  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.855  -0.845  -2.024  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.216  -0.825  -2.133  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.746  -0.182  -1.080  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.052   0.124  -0.692  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.303   0.815   0.473  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.281   1.232   1.300  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.986   0.937   0.929  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.750   0.244  -0.240  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.630  -1.346  -0.083  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.188  -2.642  -0.360  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.110  -1.277  -0.207  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.717  -1.845   0.914  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.669   0.101  -0.397  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.519   0.170  -1.503  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.781   2.959   1.266  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.075   2.001  -1.146  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.556  -0.898  -1.860  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.173  -1.299  -2.733  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.742  -1.243  -2.909  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.851  -0.209  -1.350  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.316   1.049   0.771  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.503   1.781   2.224  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.152   1.242   1.543  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.343  -1.149   0.972  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.261  -2.775  -0.029  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.438  -1.896  -1.069  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.404  -1.282   1.691  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.279   0.428   0.472  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.277  -0.457  -1.308  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   21   24
CONECT    5    6
CONECT    6    7   17   25
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   26
CONECT   10   11   27
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   21   34
CONECT   20   35
CONECT   21   22   36
CONECT   22   37
END

HMDB0010319
     RDKit          3D
Indoxyl glucuronide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.0606    1.8186    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.7204    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.1550    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.1495   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5536    0.7376   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.3761   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    0.0649   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.1837   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.8453   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.8250   -2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.1819   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.1235   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.8148    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.2316    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9368    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.2445   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.3457   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -2.6416   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2769   -0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7170   -1.8449    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.1009   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5193    0.1695   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.9594    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.0013   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.8980   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.2986   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.2425   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.2090   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    1.0495    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    1.7808    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.2418    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.1490    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.7747   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.8960   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -1.2823    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.4276    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -0.4566   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
 16 11  1  0
  3 23  1  0
  4 24  1  6
  6 25  1  6
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Indoxyl-beta-D-glucuronide	HMDB
Indoxylglucuronide	HMDB
Indoxyl-glucuronide	HMDB
1H-indol-3-yl Β-D-glucopyranosiduronic acid	HMDB
3-Indolyl-β-D-glucuronide	HMDB
indol-3-yl Β-D-glucosiduronic acid	HMDB
Indolyl 3-glucuronide	HMDB
Indoxyl β-D-glucuronide	HMDB
1H-indol-3-yl beta-D-Glucopyranosiduronic acid	HMDB
3-Indolyl-beta-D-glucuronide	HMDB
indol-3-yl beta-D-Glucosiduronic acid	HMDB
Indoxyl beta-D-glucuronide	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylate	HMDB
Indoxyl glucuronide	MeSH

Chemical Formula

C₁₄H₁₅NO₇

Average Molecular Weight

309.2714

Monoisotopic Molecular Weight

309.084851839

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid

Traditional Name

inodxyl glucuronide

CAS Registry Number

35804-66-1

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

KUYNOZVWCFXSNE-BYNIDDHOSA-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
Indole
Indole or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Substituted pyrrole
Pyran
Oxane
Heteroaromatic compound
Pyrrole
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059804)

Organ

Liver (HMDB: HMDB0059804)
Kidney (HMDB: HMDB0059804)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0059804)

Source

Endogenous

Endogenous (HMDB: HMDB0059804)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.18	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.14 m³·mol⁻¹	ChemAxon
Polarizability	29.18 Å³	ChemAxon
Number of Rings	3	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]+	172.013	31661259
DarkChem	[M-H]-	169.43	31661259
DeepCCS	[M-2H]-	201.548	30932474
DeepCCS	[M+Na]+	176.395	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	168.3	32859911
AllCCS	[M+Na-2H]-	167.9	32859911
AllCCS	[M+HCOO]-	167.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indoxyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O	4258.7	Standard polar	33892256
Indoxyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O	2958.3	Standard non polar	33892256
Indoxyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O	3068.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indoxyl glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O	2815.0	Semi standard non polar	33892256
Indoxyl glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2831.7	Semi standard non polar	33892256
Indoxyl glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O	2813.7	Semi standard non polar	33892256
Indoxyl glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	2801.3	Semi standard non polar	33892256
Indoxyl glucuronide,1TMS,isomer #5	C[Si](C)(C)N1C=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	2850.6	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C	2831.1	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	2804.8	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2804.0	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	2815.4	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O	2820.9	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2802.1	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	2822.6	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2820.5	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2794.0	Semi standard non polar	33892256
Indoxyl glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O	2814.0	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2883.2	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2831.0	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2867.7	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C	2862.5	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2869.0	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2831.0	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	2844.7	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2870.2	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2831.6	Semi standard non polar	33892256
Indoxyl glucuronide,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	2855.4	Semi standard non polar	33892256
Indoxyl glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2954.5	Semi standard non polar	33892256
Indoxyl glucuronide,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2919.6	Semi standard non polar	33892256
Indoxyl glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2889.6	Semi standard non polar	33892256
Indoxyl glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2895.1	Semi standard non polar	33892256
Indoxyl glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2901.3	Semi standard non polar	33892256
Indoxyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2985.9	Semi standard non polar	33892256
Indoxyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2842.1	Standard non polar	33892256
Indoxyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3028.5	Standard polar	33892256
Indoxyl glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O	3108.9	Semi standard non polar	33892256
Indoxyl glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3119.9	Semi standard non polar	33892256
Indoxyl glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O	3090.7	Semi standard non polar	33892256
Indoxyl glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3100.8	Semi standard non polar	33892256
Indoxyl glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	3106.8	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	3383.2	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3299.0	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3377.9	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3363.9	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O	3315.0	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3381.2	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3380.0	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3322.4	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3378.7	Semi standard non polar	33892256
Indoxyl glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O	3302.6	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3615.9	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3496.0	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3588.9	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	3521.5	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3595.4	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3490.4	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3503.7	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3614.1	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3496.3	Semi standard non polar	33892256
Indoxyl glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3518.4	Semi standard non polar	33892256
Indoxyl glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[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	3801.3	Semi standard non polar	33892256
Indoxyl glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3693.9	Semi standard non polar	33892256
Indoxyl glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3650.6	Semi standard non polar	33892256
Indoxyl glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3660.2	Semi standard non polar	33892256
Indoxyl glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3685.1	Semi standard non polar	33892256
Indoxyl glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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	3855.3	Semi standard non polar	33892256
Indoxyl glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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	3687.6	Standard non polar	33892256
Indoxyl glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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	3471.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9440000000-bfc2e7826a38fc54a659	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxyl glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0k9x-8353290000-3a601c46b189b533c83c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoxyl 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 - Indoxyl glucuronide 40V, Negative-QTOF	splash10-0560-9300000000-f694349a78bea2cb0ffe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF	splash10-0bt9-5904000000-8bf39e547eb2b27a3280	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 30V, Negative-QTOF	splash10-053r-9500000000-42b3fce70f87c2ff7dfb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF	splash10-001i-0900000000-ce455704ccf2893b636a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF	splash10-001i-0900000000-1239b9abceae57df62f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF	splash10-053r-2900000000-95de8321e30ec1e7088d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF	splash10-0540-9700000000-83509b6e28186fd66822	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF	splash10-01q9-0922000000-ef0a5cbc5361f85bafa6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF	splash10-00lr-0900000000-31149dd5ac95dc0e6d4a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF	splash10-0159-1900000000-6207458443ae87121166	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF	splash10-0a59-1946000000-d0884ddc158f5c2e2305	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF	splash10-001i-1910000000-20643642fba167f27220	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Negative-QTOF	splash10-001i-4900000000-09227e0d8828f4f02087	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF	splash10-0a4l-0779000000-6f34380306542677a4c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF	splash10-001i-2910000000-bdc87df47bfb4accf9a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Negative-QTOF	splash10-001i-1900000000-f235e149a62605d42a9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF	splash10-03e9-0918000000-57ff222ca948b0370f11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF	splash10-01qc-0892000000-36c7598176c1da6d7b3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF	splash10-00o0-3900000000-b0dc9309e42e8fc783f0	2021-09-23	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

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	Detected and Quantified	4.07 +/- 1.68 uM	Adult (>18 years old)	Both	Normal	22626821	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hemodialysis patients with colons	21784895	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hemodialysis patients without colons	21784895	details
Blood	Detected and Quantified	12.51 +/- 11.96 uM	Adult (>18 years old)	Both	uremia	22626821	details

Associated Disorders and Diseases

Disease References

Uremia
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027471

KNApSAcK ID

Not Available

Chemspider ID

2015556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2733785

PDB ID

Not Available

ChEBI ID

145223

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

Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

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 Indoxyl glucuronide (HMDB0010319)

MOL for HMDB0010319 (Indoxyl glucuronide)

3D MOL for HMDB0010319 (Indoxyl glucuronide)

3D SDF for HMDB0010319 (Indoxyl glucuronide)

3D-SDF for HMDB0010319 (Indoxyl glucuronide)

PDB for HMDB0010319 (Indoxyl glucuronide)

3D PDB for HMDB0010319 (Indoxyl glucuronide)

SMILES for HMDB0010319 (Indoxyl glucuronide)

INCHI for HMDB0010319 (Indoxyl glucuronide)

Structure for HMDB0010319 (Indoxyl glucuronide)

3D Structure for HMDB0010319 (Indoxyl glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes