Record Information
Version1.0
Creation date2015-12-15 13:21:23 UTC
Update date2017-01-17 09:28:12 UTC
FoodComEx IDPC001007
FoodDB RecordFDB029941
Chemical Information
NameQuercetin 3'-sulfate
DescriptionA polyphenol metabolite detected in biological fluids [PhenolExplorer]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Quercetin 3'-O-sulfatemanual
Quercetin 3'-O-sulphateHMDB
Chemical FormulaC15H10O10S
IUPAC name[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
InChI IdentifierInChI=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 KeyOSCLBBUATYLBQA-UHFFFAOYSA-N
Isomeric SMILESOC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
Average Molecular Weight382.299
Monoisotopic Molecular Weight381.99946723
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonols. Flavonols 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
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Phenylsulfate
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodchemical synthesis
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, in g
Delivery TimeNot Available
Storage Formsolid
Storage ConditionsRT, dissecator
StabilityNot Available
Purity>90%
Spectra
Spectral Data Upon Request1D NMR, 2D NMR, LC-MS, LC-MS/MS, UV
Provider Information
Contact NameContact InstitutionContact Email
Celestino Santos-BuelgaUniversidad de Salamanca, Area de Nutrición y Bromatología, Facultad de Farmacia - Campus Miguel de Unamuno, Salamanca, ES, 37007csb@usal.es