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Record Information
Version3.6
Creation Date2012-09-12 03:41:46 UTC
Update Date2016-02-11 03:55:37 UTC
HMDB IDHMDB41770
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuercetin 3'-sulfate
DescriptionQuercetin 3'-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).
Structure
Thumb
Synonyms
ValueSource
Quercetin 3'-O-sulphateHMDB
Chemical FormulaC15H10O10S
Average Molecular Weight382.299
Monoisotopic Molecular Weight381.99946723
IUPAC Name[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
Traditional Namequercetin 3'-O-sulfate
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
InChI KeyInChIKey=OSCLBBUATYLBQA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Phenylsulfate
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Resorcinol
  • Sulfuric acid monoester
  • Pyranone
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Pyran
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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 Solubility0.52 mg/mLALOGPS
logP0.65ALOGPS
logP2.33ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.85 m3·mol-1ChemAxon
Polarizability33.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820
  • Not Applicable
details
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite ID820
FoodDB IDFDB029941
KNApSAcK IDNot Available
Chemspider ID24845008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB41770
Metagene LinkHMDB41770
METLIN IDNot Available
PubChem Compound21676162
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [20428313 ]