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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-04 20:55:07 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240658
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,8-Quinolinediol 8-sulfate
Description2,8-Quinolinediol 8-sulfate 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. Based on a literature review very few articles have been published on 2,8-Quinolinediol 8-sulfate.
Structure
Data?1591305046
Synonyms
ValueSource
2,8-Quinolinediol 8-sulfuric acidGenerator
2,8-Quinolinediol 8-sulphateGenerator
2,8-Quinolinediol 8-sulphuric acidGenerator
(2-Hydroxyquinolin-8-yl)oxidanesulfonateHMDB
(2-Hydroxyquinolin-8-yl)oxidanesulphonateHMDB
(2-Hydroxyquinolin-8-yl)oxidanesulphonic acidHMDB
2,8-Quinolinediol monosulfateHMDB
2,8-Quinolinediol monosulphateHMDB
2,8-Quinolinediol sulfateHMDB
2,8-Quinolinediol sulphateHMDB
2,8-Quinolinediol 8-sulfateHMDB
Chemical FormulaC9H7NO5S
Average Molecular Weight241.22
Monoisotopic Molecular Weight241.004493503
IUPAC Name(2-hydroxyquinolin-8-yl)oxidanesulfonic acid
Traditional Name(2-hydroxyquinolin-8-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H7NO5S/c11-8-5-4-6-2-1-3-7(9(6)10-8)15-16(12,13)14/h1-5H,(H,10,11)(H,12,13,14)
InChI KeyZLYUIVZAQHFCNP-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
  • Arylsulfate
  • Hydroxypyridine
  • 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
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
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
logP-0.26ALOGPS
logP-0.52ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-0.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability20.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.82530932474
DeepCCS[M-H]-150.46730932474
DeepCCS[M-2H]-183.45430932474
DeepCCS[M+Na]+158.91830932474
AllCCS[M+H]+153.032859911
AllCCS[M+H-H2O]+149.332859911
AllCCS[M+NH4]+156.432859911
AllCCS[M+Na]+157.432859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,8-Quinolinediol 8-sulfateOC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C13789.9Standard polar33892256
2,8-Quinolinediol 8-sulfateOC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C12033.4Standard non polar33892256
2,8-Quinolinediol 8-sulfateOC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C12164.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,8-Quinolinediol 8-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O)C2=N12180.2Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=C(O)N=C122284.0Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N12201.5Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N12285.0Standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N13107.8Standard polar33892256
2,8-Quinolinediol 8-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O)C2=N12477.3Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=C(O)N=C122562.9Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N12724.3Semi standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N12794.8Standard non polar33892256
2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N13173.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,8-Quinolinediol 8-sulfate 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-Quinolinediol 8-sulfate 10V, Positive-QTOFsplash10-0006-0090000000-04daef0d1452737b73842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 20V, Positive-QTOFsplash10-03di-0900000000-59c69358f8b31bc7f05e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 40V, Positive-QTOFsplash10-001i-0900000000-91cbbb3d6371c2bb161e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 10V, Negative-QTOFsplash10-000i-0090000000-8d494c133d0d227d0b7e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 20V, Negative-QTOFsplash10-000i-0090000000-b07cfe3a6a1819d11cd12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 40V, Negative-QTOFsplash10-015c-4910000000-991ad7b9cddfa48d59652021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]