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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-02-03 11:00:14 UTC
Update Date2021-09-14 15:18:12 UTC
HMDB IDHMDB0011658
Secondary Accession Numbers
  • HMDB11658
Metabolite Identification
Common Name2,8-Dihydroxyquinoline-beta-D-glucuronide
Description2,8-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
Data?1582752934
Synonyms
ValueSource
2,8-Dihydroxyquinoline-b-D-glucuronideGenerator
2,8-Dihydroxyquinoline-β-D-glucuronideGenerator
2,8-Dihydroxyquinoline-beta-delta-glucuronideHMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC15H15NO8
Average Molecular Weight337.2815
Monoisotopic Molecular Weight337.079766461
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 NumberNot 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 KeyYQBCNQXCTHWJOK-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.19 g/LALOGPS
logP-0.06ALOGPS
logP-0.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)2.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.57 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.27 m³·mol⁻¹ChemAxon
Polarizability31.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+178.44331661259
DarkChem[M-H]-175.53431661259
DeepCCS[M+H]+183.55630932474
DeepCCS[M-H]-181.1630932474
DeepCCS[M-2H]-214.09230932474
DeepCCS[M+Na]+190.5930932474
AllCCS[M+H]+177.532859911
AllCCS[M+H-H2O]+174.432859911
AllCCS[M+NH4]+180.432859911
AllCCS[M+Na]+181.232859911
AllCCS[M-H]-173.932859911
AllCCS[M+Na-2H]-173.632859911
AllCCS[M+HCOO]-173.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,8-Dihydroxyquinoline-beta-D-glucuronideO[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O4342.3Standard polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronideO[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O3013.1Standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronideO[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O3001.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #1C[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]1O3031.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #2C[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=C122994.1Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #3C[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]1O3027.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #4C[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]1O3038.5Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TMS,isomer #5C[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]1O3000.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #1C[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=C122964.5Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #10C[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]1O2967.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #2C[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]1O2952.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #3C[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]1O2995.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #4C[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)C2993.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #5C[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]1O2939.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #6C[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=C122942.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #7C[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=C122966.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #8C[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)C2958.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TMS,isomer #9C[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)C2988.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #1C[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]1O2967.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #10C[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)C2975.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #2C[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=C122984.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #3C[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=C122979.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #4C[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]1O2970.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #5C[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)C2994.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #6C[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)C2990.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #7C[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]1O2968.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #8C[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)C2961.1Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TMS,isomer #9C[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=C122970.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #1C[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]1O3018.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #2C[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)C3037.0Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #3C[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=C123017.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #4C[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)C3016.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TMS,isomer #5C[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)C3020.0Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,5TMS,isomer #1C[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)C3088.1Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #1CC(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]1O3296.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #2CC(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=C123264.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #3CC(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]1O3279.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #4CC(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]1O3302.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,1TBDMS,isomer #5CC(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]1O3290.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #1CC(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=C123527.5Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #10CC(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]1O3465.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #2CC(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]1O3473.2Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #3CC(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]1O3467.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #4CC(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)C3467.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #5CC(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]1O3482.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #6CC(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=C123499.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #7CC(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=C123527.5Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #8CC(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)C3471.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,2TBDMS,isomer #9CC(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)C3452.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #1CC(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]1O3718.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #10CC(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)C3651.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #2CC(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=C123726.1Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #3CC(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=C123716.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #4CC(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]1O3639.8Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #5CC(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)C3675.6Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #6CC(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)C3642.0Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #7CC(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]1O3713.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #8CC(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)C3711.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,3TBDMS,isomer #9CC(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=C123708.7Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #1CC(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]1O3856.9Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #2CC(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)C3892.5Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #3CC(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=C123880.4Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #4CC(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)C3847.3Semi standard non polar33892256
2,8-Dihydroxyquinoline-beta-D-glucuronide,4TBDMS,isomer #5CC(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)C3851.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9233000000-b0faffb94cb9c33fb0b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (5 TMS) - 70eV, Positivesplash10-001i-1011019000-e2b4966db2341282b7e02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Positive-QTOFsplash10-00dr-0209000000-2d09ce900c1d4fa6c8812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Positive-QTOFsplash10-03di-0901000000-e530280bba4fd6131ac52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Positive-QTOFsplash10-03e9-5900000000-08270678986024362c892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Negative-QTOFsplash10-000i-1439000000-211dd82fa3d50ed49c3c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Negative-QTOFsplash10-02fx-7953000000-fb7d80213cefb2d9a87f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Negative-QTOFsplash10-03e9-4900000000-0af95e188a89461d58e82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Negative-QTOFsplash10-01p9-0809000000-896773d75adab8d2ac802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Negative-QTOFsplash10-03di-4902000000-0f4a86ef2ee3f09c29c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Negative-QTOFsplash10-0a59-0900000000-43103f65187b6d17a37a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 10V, Positive-QTOFsplash10-03dr-0907000000-1df716e19798918f45e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 20V, Positive-QTOFsplash10-03di-0913000000-56f98d7f86c81a5ae2bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Dihydroxyquinoline-beta-D-glucuronide 40V, Positive-QTOFsplash10-03di-1910000000-ca7e98d34a6a5f7cbaff2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Cardiosvacular risk
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028349
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481014
PDB IDNot Available
ChEBI ID145209
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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

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
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
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
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
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
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