Quercetin 3-sulfate (CHEM034677)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:07:06 UTC
Update Date2016-11-09 01:21:10 UTC
Accession NumberCHEM034677
Identification
Common NameQuercetin 3-sulfate
ClassSmall Molecule
DescriptionA quercetin sulfate with a sulfo group at position 3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)ChEBI
Quercetin 3-(hydrogen sulfate)ChEBI
Quercetin 3-monosulphateChEBI
Quercetin 3-O-sulfateChEBI
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy)Generator
Quercetin 3-(hydrogen sulfuric acid)Generator
Quercetin 3-(hydrogen sulphate)Generator
Quercetin 3-(hydrogen sulphuric acid)Generator
Quercetin 3-monosulfateGenerator
Quercetin 3-monosulfuric acidGenerator
Quercetin 3-monosulphuric acidGenerator
Quercetin 3-O-sulfuric acidGenerator
Quercetin 3-O-sulphateGenerator
Quercetin 3-O-sulphuric acidGenerator
Quercetin 3-sulfuric acidGenerator
Quercetin 3-sulphateGenerator
Quercetin 3-sulphuric acidGenerator
Chemical FormulaC15H10O10S
Average Molecular Mass382.299 g/mol
Monoisotopic Mass381.999 g/mol
CAS Registry Number97736-73-7
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid
Traditional Namequercetin 3-sulfate
SMILESOC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1
InChI IdentifierInChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
InChI KeyDNAYVNOVGHZZLH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassSulfated flavonoids
Direct Parent3-sulfated flavonoids
Alternative Parents
Substituents
  • 3-sulfated flavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 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
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP0.87ALOGPS
logP1.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.85 m³·mol⁻¹ChemAxon
Polarizability33.35 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-2e5b5ea8e68299fd8280Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0il0-0029000000-c03aad348a80f4e0bdefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-6922000000-01a1dd4bfa5564221e46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-1c6adfee29c80aae0e53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0129000000-abd724bb9b6a2acc33f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-3592000000-4a1905cc184ec2eaa2bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-98320117bfe17b2bf88bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-4a6506ffb7af27a49cc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1914000000-bcae60988c350c8d34e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-86e794a4953c07d14aa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0309000000-191067720c7ee78cdebeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-1913000000-fd8297f0d34ce1f72c92Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303771
FooDB IDFDB021632
Phenol Explorer IDNot Available
KNApSAcK IDC00004956
BiGG IDNot Available
BioCyc IDCPD-1822
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkQuercetin_3-O-sulfate
Chemspider ID4444061
ChEBI ID17730
PubChem Compound ID5280362
Kegg Compound IDC00616
YMDB IDNot Available
ECMDB IDECMDB23858
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=7411385