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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2020-06-03 17:08:33 UTC
Update Date2020-06-04 20:06:59 UTC
HMDB IDHMDB0240652
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxypyridine sulfate
Description3-Hydroxypyridine sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. 3-Hydroxypyridine sulfate is a potential urinary biomarker of whole grain intake (PMID: 27805021 ).
Structure
Data?1591301219
Synonyms
ValueSource
3-Pyridinol sulfateChEBI
3-Pyridinol sulfuric acidGenerator
3-Pyridinol sulphateGenerator
3-Pyridinol sulphuric acidGenerator
3-Hydroxypyridine sulfuric acidGenerator
3-Hydroxypyridine sulphateGenerator
3-Hydroxypyridine sulphuric acidGenerator
3-HydroxypyridinesulfateHMDB
3-HydroxypyridinesulphateHMDB
Chemical FormulaC5H5NO4S
Average Molecular Weight175.16
Monoisotopic Molecular Weight174.993928819
IUPAC Name(pyridin-3-yl)oxidanesulfonic acid
Traditional Namepyridin-3-yloxidanesulfonic acid
CAS Registry Number1955-23-3
SMILES
OS(=O)(=O)OC1=CN=CC=C1
InChI Identifier
InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChI KeyBDERIBJTVYFANV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-1.4ALOGPS
logP-2.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability14.26 ųChemAxon
Number of Rings1ChemAxon
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 ID16232314
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22642043
PDB IDNot Available
ChEBI ID133559
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278. [PubMed:27805021 ]
  2. 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 ]