NP-MRD: Showing NP-Card for 2,8-Dihydroxyquinoline-beta-D-glucuronide (NP0091535)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 18:40:42 UTC

Updated at

2022-05-11 18:40:42 UTC

NP-MRD ID

NP0091535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,8-Dihydroxyquinoline-beta-D-glucuronide

Description

2,8-Dihydroxyquinoline-beta-D-glucuronide 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. 2,8-Dihydroxyquinoline-beta-D-glucuronide was first documented in 2007 (PMID: 17550978). 2,8-Dihydroxyquinoline-beta-D-glucuronide is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.8518    0.6165    3.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    1.0681    2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    2.1615    2.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.4633    1.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8579   -0.6233    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.7911    0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1783   -1.8039    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -1.4920    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.4395    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -2.1111    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.7934    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.4160   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.9141   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.8616   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    1.4769   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    2.3846   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.1350   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.2121    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.0455   -1.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2030   -0.7983   -2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.1250   -1.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0668   -0.5741   -2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.0185    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8803    0.8765    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    2.8586    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    1.2300    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.1981   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -3.4607    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -2.8293    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -1.1686    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    1.2498   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    2.8968   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    3.3471   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -2.1244   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.6135   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.8906   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.1405   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.0189    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    0.6895    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19  6  1  0
  6  7  1  0
  7  8  1  0
  8 18  2  0
 18 17  1  0
 17 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 10  1  0
 10  9  2  0
  6  5  1  0
  5  4  1  0
  4 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 21 19  1  0
  9  8  1  0
 15 17  1  0
 20 35  1  0
 19 34  1  6
  6 27  1  6
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 10 29  1  0
  9 28  1  0
  4 26  1  6
 23 38  1  1
 24 39  1  0
 21 36  1  6
 22 37  1  0
  3 25  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>
NP0091535

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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 Mass

337.2815 Da

Monoisotopic Mass

337.07977 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0011658

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

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. doi: 10.1210/me.2007-0150. Epub 2007 Jun 5. [PubMed:17550978 ]

Showing NP-Card for 2,8-Dihydroxyquinoline-beta-D-glucuronide (NP0091535)

MOL for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D MOL for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D SDF for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D-SDF for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

PDB for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D PDB for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

SMILES for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

INCHI for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

Structure for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)

3D Structure for NP0091535 (2,8-Dihydroxyquinoline-beta-D-glucuronide)