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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2020-06-04 20:49:47 UTC
Update Date2020-06-04 20:57:50 UTC
HMDB IDHMDB0240657
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,8-Quinolinediol 2-sulfate
Description2,8-Quinolinediol 2-sulfate belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety that bears a ketone group. 2,8-Quinolinediol sulfate is a colon-derived uremic toxin (PMID: 30087103 ).
Structure
Data?1591303947
Synonyms
ValueSource
8-Hydroxy-quinolinol-sulfuric acidGenerator
8-Hydroxy-quinolinol-sulphateGenerator
8-Hydroxy-quinolinol-sulphuric acidGenerator
2,8-Quinolinediol 2-sulfateHMDB
2,8-Quinolinediol 2-sulphateHMDB
2,8-Quinolinediol monosulfateHMDB
2,8-Quinolinediol monosulphateHMDB
2,8-Quinolinediol sulfateHMDB
2,8-Quinolinediol sulphateHMDB
8-Hydroxy-quinolinol-sulfateHMDB
8-Hydroxyquinolinol sulfateHMDB
8-Hydroxyquinolinol sulphateHMDB
Chemical FormulaC9H7NO5S
Average Molecular Weight241.22
Monoisotopic Molecular Weight241.004493503
IUPAC Name(8-hydroxyquinolin-2-yl)oxidanesulfonic acid
Traditional Name(8-hydroxyquinolin-2-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1N=C(OS(O)(=O)=O)C=C2
InChI Identifier
InChI=1S/C9H7NO5S/c11-7-3-1-2-6-4-5-8(10-9(6)7)15-16(12,13)14/h1-5,11H,(H,12,13,14)
InChI KeyYMKOHJHPMVDCRW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentQuinolones and derivatives
Alternative Parents
Substituents
  • Hydroxyquinoline
  • Quinolone
  • 8-hydroxyquinoline
  • Arylsulfate
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Role

Indirect biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.16ALOGPS
logP-1.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)1.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability21.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID66737947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129672163
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]