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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-02-03 11:00:14 UTC

Update Date

2021-09-14 15:18:12 UTC

HMDB ID

HMDB0011658

Secondary Accession Numbers

HMDB11658

Metabolite Identification

Common Name

2,8-Dihydroxyquinoline-beta-D-glucuronide

Description

2,8-Dihydroxyquinoline-beta-D-glucuronide is a glucuronide conjugate of 2,8-Dihydroxyquinoline. 2,8-Dihydroxyquinoline is an intermediate in gut microbial metabolism of quinoline or 8-hydroxyquinoline. Quinoline is also used as a catalyst, a corrosion inhibitor, in metallurgical processes, in the manufacture of dyes, as a preservative for anatomical specimens, in polymers and agricultural chemicals, and as a solvent for resins and terpenes. It is also used as an antimalarial medicine. 2,8-Dihydroxyquinoline-beta-D-glucuronide has been identified as a potential urinary biomarker that is elevated by peroxisome proliferator-activated receptor (PPARalpha) agonists. (PMID: 17550978 ).

Structure

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

HMDB0011658
     RDKit          3D
2,8-Dihydroxyquinoline-beta-D-glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.9801    1.8031    2.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    1.7225    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    2.5288    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.7985    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9490    0.0611    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.2287   -0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7979    0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.3145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.9168   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.4316   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6760   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.1545   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.3673   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.8599    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.3118    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -2.5511    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.5559    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.0286    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0282   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1543   -0.4675   -2.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.3002   -0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5439   -2.5636    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -0.2644    0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1621    0.4276   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.5274    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.3296   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.7643   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.5551   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4051   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.1173   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.6835   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -1.4719    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -2.9095    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.0229   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -0.7006   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.4195   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.4582    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.7442    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.7290    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  1
 24 39  1  0
M  END


  Mrv1652309121709232D          

 24 26  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 14 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011658

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
YQBCNQXCTHWJOK-DKBOKBLXSA-N

> <FORMULA>
C15H15NO8

> <MOLECULAR_WEIGHT>
337.2815

> <EXACT_MASS>
337.079766461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25448142092954

> <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-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.19980729988986634

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.157979578101079

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1585732338705594

> <JCHEM_PKA_STRONGEST_BASIC>
2.1292590506415023

> <JCHEM_POLAR_SURFACE_AREA>
149.57000000000002

> <JCHEM_REFRACTIVITY>
76.26639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011658
     RDKit          3D
2,8-Dihydroxyquinoline-beta-D-glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.9801    1.8031    2.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    1.7225    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    2.5288    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.7985    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9490    0.0611    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.2287   -0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7979    0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.3145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.9168   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.4316   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6760   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.1545   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.3673   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.8599    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.3118    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -2.5511    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.5559    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.0286    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0282   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1543   -0.4675   -2.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.3002   -0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5439   -2.5636    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -0.2644    0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1621    0.4276   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.5274    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.3296   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.7643   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.5551   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4051   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.1173   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.6835   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -1.4719    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -2.9095    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.0229   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -0.7006   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.4195   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.4582    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.7442    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.7290    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  1
 24 39  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0011658
HETATM    1  O1  UNL     1      -2.980   1.803   2.915  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.547   1.723   1.804  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.639   2.529   1.564  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.063   0.798   0.790  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.949   0.061   1.201  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.260  -0.229  -0.003  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.024  -0.798   0.235  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.236  -0.314  -0.022  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.416   0.917  -0.603  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.693   1.432  -0.875  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.795   0.676  -0.547  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.061   1.155  -0.801  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.132   0.367  -0.458  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.947  -0.860   0.122  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.683  -1.312   0.364  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.466  -2.551   0.950  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.570  -0.556   0.036  1.00  0.00           C  
HETATM   18  N1  UNL     1       2.344  -1.029   0.286  1.00  0.00           N  
HETATM   19  C13 UNL     1      -2.131  -1.028  -0.938  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.154  -0.467  -2.216  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.496  -1.300  -0.444  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.544  -2.564   0.188  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.105  -0.264   0.425  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.162   0.428  -0.186  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.468   3.527   1.491  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.862   1.330  -0.188  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.146   0.764  -0.471  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.590   1.555  -0.883  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.800   2.405  -1.333  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.250   2.117  -1.257  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.153   0.684  -0.630  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.819  -1.472   0.388  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.540  -2.910   1.139  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.609  -2.023  -1.065  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.311  -0.701  -2.689  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.171  -1.419  -1.342  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.577  -2.458   1.171  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.519  -0.744   1.347  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.777   0.729   0.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   23   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   17
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   17
CONECT   16   33
CONECT   17   18   18
CONECT   19   20   21   34
CONECT   20   35
CONECT   21   22   23   36
CONECT   22   37
CONECT   23   24   38
CONECT   24   39
END

HMDB0011658
     RDKit          3D
2,8-Dihydroxyquinoline-beta-D-glucuronide
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.9801    1.8031    2.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    1.7225    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    2.5288    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.7985    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9490    0.0611    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.2287   -0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7979    0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.3145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.9168   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.4316   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6760   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.1545   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.3673   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.8599    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.3118    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -2.5511    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.5559    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.0286    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0282   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1543   -0.4675   -2.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.3002   -0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5439   -2.5636    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -0.2644    0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1621    0.4276   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.5274    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.3296   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.7643   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.5551   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4051   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.1173   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.6835   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -1.4719    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -2.9095    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.0229   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -0.7006   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.4195   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.4582    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.7442    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.7290    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 35  1  0
 21 36  1  6
 22 37  1  0
 23 38  1  1
 24 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,8-Dihydroxyquinoline-b-D-glucuronide	Generator
2,8-Dihydroxyquinoline-β-D-glucuronide	Generator
2,8-Dihydroxyquinoline-beta-delta-glucuronide	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₅NO₈

Average Molecular Weight

337.2815

Monoisotopic Molecular Weight

337.079766461

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

YQBCNQXCTHWJOK-DKBOKBLXSA-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
Hydroxyquinoline
O-glycosyl compound
8-hydroxyquinoline
Quinolone
Quinoline
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Organonitrogen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
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: HMDB0011658)

Organ

Liver (HMDB: HMDB0011658)
Kidney (HMDB: HMDB0011658)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011658)

Source

Endogenous

Endogenous (HMDB: HMDB0011658)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0011658)

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	8.19 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-0.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.27 m³·mol⁻¹	ChemAxon
Polarizability	31.25 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]+	178.443	31661259
DarkChem	[M-H]-	175.534	31661259
DeepCCS	[M+H]+	183.556	30932474
DeepCCS	[M-H]-	181.16	30932474
DeepCCS	[M-2H]-	214.092	30932474
DeepCCS	[M+Na]+	190.59	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.6	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.91 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9442 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1761.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	447.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	365.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	729.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	429.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1236.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	386.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	114.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,8-Dihydroxyquinoline-beta-D-glucuronide	O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	4342.3	Standard polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide	O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3013.1	Standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide	O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3001.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3031.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)N=C12	2994.1	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@H]1O	3027.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@H]1O	3038.5	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O	3000.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)N=C12	2964.5	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2967.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2952.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C)[C@H]1O	2995.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@@H]1O[Si](C)(C)C	2993.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O	2939.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)N=C12	2942.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)N=C12	2966.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2958.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@H]1O[Si](C)(C)C	2988.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2967.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2975.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)N=C12	2984.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)N=C12	2979.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2970.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2994.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2990.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2968.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2961.1	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)N=C12	2970.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3018.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3037.0	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)N=C12	3017.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3016.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3020.0	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C)C3=N2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3088.1	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3296.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)N=C12	3264.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@H]1O	3279.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@H]1O	3302.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O	3290.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)N=C12	3527.5	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3465.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3473.2	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3467.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@@H]1O[Si](C)(C)C(C)(C)C	3467.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O	3482.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)N=C12	3499.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)N=C12	3527.5	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3471.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3452.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3718.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3651.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)N=C12	3726.1	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)N=C12	3716.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3639.8	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3675.6	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C=CC=C(O)C3=N2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3642.0	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3713.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3711.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)N=C12	3708.7	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3856.9	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3892.5	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)N=C12	3880.4	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O)C3=N2)[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	3847.3	Semi standard non polar	33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC=C(O[Si](C)(C)C(C)(C)C)C3=N2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3851.0	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 - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9233000000-b0faffb94cb9c33fb0b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (5 TMS) - 70eV, Positive	splash10-001i-1011019000-e2b4966db2341282b7e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-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 - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Positive-QTOF	splash10-00dr-0209000000-2d09ce900c1d4fa6c881	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Positive-QTOF	splash10-03di-0901000000-e530280bba4fd6131ac5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Positive-QTOF	splash10-03e9-5900000000-08270678986024362c89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Negative-QTOF	splash10-000i-1439000000-211dd82fa3d50ed49c3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Negative-QTOF	splash10-02fx-7953000000-fb7d80213cefb2d9a87f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Negative-QTOF	splash10-03e9-4900000000-0af95e188a89461d58e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Negative-QTOF	splash10-01p9-0809000000-896773d75adab8d2ac80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Negative-QTOF	splash10-03di-4902000000-0f4a86ef2ee3f09c29c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Negative-QTOF	splash10-0a59-0900000000-43103f65187b6d17a37a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Positive-QTOF	splash10-03dr-0907000000-1df716e19798918f45e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Positive-QTOF	splash10-03di-0913000000-56f98d7f86c81a5ae2bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Positive-QTOF	splash10-03di-1910000000-ca7e98d34a6a5f7cbaff	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Cardiosvacular risk	Mar Garcia-A...	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028349

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481014

PDB ID

Not Available

ChEBI ID

145209

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

Zhen Y, Krausz KW, Chen C, Idle JR, Gonzalez FJ: Metabolomic and genetic analysis of biomarkers for peroxisome proliferator-activated receptor alpha expression and activation. Mol Endocrinol. 2007 Sep;21(9):2136-51. Epub 2007 Jun 5. [PubMed:17550978 ]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

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

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

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

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

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

Enzyme Details

4. 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

5. 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

6. UDP-glucuronosyltransferase 1-6

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:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for 2,8-Dihydroxyquinoline-beta-D-glucuronide (HMDB0011658)

MOL for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D MOL for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D SDF for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D-SDF for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

PDB for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D PDB for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

SMILES for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

INCHI for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

Structure for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D Structure for HMDB0011658 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes