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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:41:46 UTC
Update Date2022-03-07 02:57:11 UTC
HMDB IDHMDB0041770
Secondary Accession Numbers
  • HMDB41770
Metabolite Identification
Common NameQuercetin 3'-sulfate
DescriptionQuercetin 3'-sulfate 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. Quercetin 3'-sulfate has been detected, but not quantified in, several different foods, such as asparagus (Asparagus officinalis), epazotes (Dysphania ambrosioides), yautia (Xanthosoma sagittifolium), pears (Pyrus communis), and greenthread teas (Thelesperma). This could make quercetin 3'-sulfate a potential biomarker for the consumption of these foods. Quercetin 3'-sulfate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Quercetin 3'-sulfate.
Structure
Data?1563863701
Synonyms
ValueSource
Quercetin 3'-sulfuric acidGenerator
Quercetin 3'-sulphateGenerator
Quercetin 3'-sulphuric acidGenerator
Quercetin 3'-O-sulfateHMDB
Quercetin 3'-O-sulphateHMDB
Quercetin-3'-sulfateMeSH
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 KeyOSCLBBUATYLBQA-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.85 m³·mol⁻¹ChemAxon
Polarizability33.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+182.87630932474
DeepCCS[M-H]-180.51830932474
DeepCCS[M-2H]-214.68230932474
DeepCCS[M+Na]+189.71530932474
AllCCS[M+H]+183.432859911
AllCCS[M+H-H2O]+180.332859911
AllCCS[M+NH4]+186.332859911
AllCCS[M+Na]+187.132859911
AllCCS[M-H]-176.332859911
AllCCS[M+Na-2H]-175.732859911
AllCCS[M+HCOO]-175.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Quercetin 3'-sulfateOC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C15780.2Standard polar33892256
Quercetin 3'-sulfateOC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C12864.7Standard non polar33892256
Quercetin 3'-sulfateOC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C13584.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Quercetin 3'-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C13637.3Semi standard non polar33892256
Quercetin 3'-sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O)=C1)O23547.4Semi standard non polar33892256
Quercetin 3'-sulfate,1TMS,isomer #3C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O)=C2C1=O3575.7Semi standard non polar33892256
Quercetin 3'-sulfate,1TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O3569.7Semi standard non polar33892256
Quercetin 3'-sulfate,1TMS,isomer #5C[Si](C)(C)OS(=O)(=O)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O3655.8Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C13559.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C3588.7Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C13530.8Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C13560.5Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13602.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O3501.3Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #6C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O3485.6Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O23545.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O3510.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TMS,isomer #9C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O3555.0Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C13506.8Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C3515.9Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C13501.1Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #3C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13533.4Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C13501.6Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13499.8Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13528.3Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O3467.9Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C3496.2Semi standard non polar33892256
Quercetin 3'-sulfate,3TMS,isomer #9C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O3464.4Semi standard non polar33892256
Quercetin 3'-sulfate,4TMS,isomer #1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C13489.1Semi standard non polar33892256
Quercetin 3'-sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13526.1Semi standard non polar33892256
Quercetin 3'-sulfate,4TMS,isomer #3C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13518.0Semi standard non polar33892256
Quercetin 3'-sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13469.3Semi standard non polar33892256
Quercetin 3'-sulfate,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C3432.9Semi standard non polar33892256
Quercetin 3'-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13518.5Semi standard non polar33892256
Quercetin 3'-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C13649.6Standard non polar33892256
Quercetin 3'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C13916.1Semi standard non polar33892256
Quercetin 3'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O)=C1)O23867.7Semi standard non polar33892256
Quercetin 3'-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O)=C2C1=O3872.5Semi standard non polar33892256
Quercetin 3'-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O3869.1Semi standard non polar33892256
Quercetin 3'-sulfate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O3917.4Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C14108.9Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C4101.9Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C14054.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C14064.1Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14128.2Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O4010.4Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O4000.5Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O24064.8Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O4038.3Semi standard non polar33892256
Quercetin 3'-sulfate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O4070.6Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C14260.6Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C4198.0Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C14290.0Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14303.2Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C14211.9Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14218.7Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14285.3Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O4162.8Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C4231.5Semi standard non polar33892256
Quercetin 3'-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O4172.2Semi standard non polar33892256
Quercetin 3'-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C14374.2Semi standard non polar33892256
Quercetin 3'-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14400.9Semi standard non polar33892256
Quercetin 3'-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14439.6Semi standard non polar33892256
Quercetin 3'-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C14346.3Semi standard non polar33892256
Quercetin 3'-sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C4310.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-0519000000-4445d6d46e7dd4ab81b52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (4 TMS) - 70eV, Positivesplash10-0a4j-2064095000-71dfd01a4a9d14a0e4a12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Positive-QTOFsplash10-001i-0009000000-f7aea09f321be96fd71c2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Positive-QTOFsplash10-0il9-0029000000-8ec913aa7706765580392017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Positive-QTOFsplash10-0fs9-7895000000-b87b6594b78a4715de8b2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Negative-QTOFsplash10-001i-0009000000-2b2dc9689c9ed7fe5c362017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Negative-QTOFsplash10-0ue9-0139000000-6914305dc8466409f3222017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Negative-QTOFsplash10-0kai-4972000000-37d80dfccec136a315db2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Positive-QTOFsplash10-001i-0009000000-98320117bfe17b2bf88b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Positive-QTOFsplash10-001i-0009000000-1991b5b4a58e1ecea1e22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Positive-QTOFsplash10-0udi-2903000000-d6227374bb87d9cad8d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Negative-QTOFsplash10-001i-0009000000-359e2ccbd2701e1a3e422021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Negative-QTOFsplash10-001i-0529000000-eb5f962fe173bceaebb12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Negative-QTOFsplash10-0kui-1912000000-e54d066e3ec9ba116c132021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 820 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029941
KNApSAcK IDC00004958
Chemspider ID24845008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21676162
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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. [PubMed:20428313 ]