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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:28 UTC
Update Date2019-07-23 07:12:49 UTC
HMDB IDHMDB0059741
Secondary Accession Numbers
  • HMDB59741
Metabolite Identification
Common Namexanthurenic acid 8-O-sulfate
DescriptionXanthurenic acid 8-O-sulfate belongs to the family of Hydroxyquinolines. These are compounds containing a quinoline moiety bearing an hydroxyl group.
Structure
Data?1563865969
SynonymsNot Available
Chemical FormulaC10H7NO7S
Average Molecular Weight285.23
Monoisotopic Molecular Weight284.994322273
IUPAC Name4-oxo-8-(sulfooxy)-1,4-dihydroquinoline-2-carboxylic acid
Traditional Name4-oxo-8-(sulfooxy)-1H-quinoline-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(=O)C2=CC=CC(OS(O)(=O)=O)=C2N1
InChI Identifier
InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChI KeyFNGKEPQCRRMUOC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline carboxylic acids
Alternative Parents
Substituents
  • Quinoline-2-carboxylic acid
  • Dihydroquinolone
  • Dihydroquinoline
  • Arylsulfate
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Vinylogous amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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
Water Solubility0.6 g/LALOGPS
logP-0.42ALOGPS
logP0.8ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.3 m³·mol⁻¹ChemAxon
Polarizability23.97 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05s0-0590000000-8060cf73f3d668b9a07bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-6091000000-44728b544b723b6aedb2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0090000000-f01e9c412da223661a2aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0390000000-2645d9e916fd00bb63c2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00s9-2950000000-42f2ed6776bf900ef91fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-bf1bbb24dc616a64913eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uei-0490000000-361cab350a487498f26fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu9-3910000000-1303a4423bc52dd8b0c3JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Not SpecifiedNot SpecifiedChronic renal disease details
Associated Disorders and Diseases
Disease References
Chronic kidney disease
  1. Cain CD, Schroeder FC, Shankel SW, Mitchnick M, Schmertzler M, Bricker NS: Identification of xanthurenic acid 8-O-beta-D-glucoside and xanthurenic acid 8-O-sulfate as human natriuretic hormones. Proc Natl Acad Sci U S A. 2007 Nov 6;104(45):17873-8. Epub 2007 Oct 31. [PubMed:17978185 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound11522049
PDB IDNot Available
ChEBI ID89899
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available