precursor metabolite

Showing entry for Quercetin

Identification

PhytoHub ID
PHUB000702
Name
Quercetin
Systematic Name
Synonyms
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
  • 3,5,7,3',4'-Pentahydroxyflavone
  • Meletin
  • Quercetine
  • Quercetol
  • Sophoretin
CAS Number
117-39-5
Average Mass
302.2357
Monoisotopic Mass
302.042652674
Chemical Formula
C15H10O7
IUPAC Name
quercetin
InChI Key
REFJWTPEDVJJIY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
SMILES
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.61e-01 g/l
LogS (ALOGPS)
-3.06
LogP (ALOGPS)
1.81
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
127.45000000000002
Refractivity
76.8622
Polarizability
28.51357629445238
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.9896446830151295
pKa (strongest acidic)
6.379031589669055

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
BML00143MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01862MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML82025MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82026MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000168MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000169MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000170MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000171MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
FIO00272MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00273MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00274MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00275MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00276MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00277MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00278MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00279MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00280MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00281MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
ML005401MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
PB000181MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000201MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000202MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB000221MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB002409MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB002410MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB002411MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB002412MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB004083MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PB004084MassBankLC-ESI-QQ Spectrum - 30 eV, unspecifiedView Spectra
PB004085MassBankLC-ESI-QQ Spectrum - 35 eV, unspecifiedView Spectra
PB004101MassBankLC-ESI-QQ Spectrum - 20 eV, unspecifiedView Spectra
PB004102MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PB004103MassBankLC-ESI-QQ Spectrum - 30 eV, unspecifiedView Spectra
PB006204MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006205MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006206MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PR040049MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040050MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [2M-H]-View Spectra
PR040051MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040052MassBankLC-ESI-QTOF Spectrum - 30 eV, [2M-H]-View Spectra
PR040053MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040054MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PR100233MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100646MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS040901ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS040902ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS040903ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS040907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS040908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
TY000164MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000165MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000166MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
Cherry tomatoVegetables, Fruit vegetables PublicationsShow
European cranberryFruit, Berries PublicationsShow
Green teaTeas and herbal teas PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
OnionVegetables, Onion-family PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
ParsnipVegetables, Root vegetables PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
PrecursorFood SourceFood Source Group
RutinApple juiceBeverages, Non-alcoholic PublicationsShow
RutinApricotFruit, Drupes PublicationsShow
RutinAsparagusVegetables, Other vegetables PublicationsShow
RutinBlack teaTeas and herbal teas PublicationsShow
RutinBlackberryFruit, Berries PublicationsShow
RutinCherry tomatoVegetables, Fruit vegetables PublicationsShow
RutinGreen teaTeas and herbal teas PublicationsShow
RutinOlive, blackFruit, Drupes PublicationsShow
RutinSweet cherryFruit, Drupes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Benzoic acidhumanplasma, urineC7H6O2122.036779433 Publications
Quercetin Protocatechuic acidin vitro (human)duodenal juiceC7H6O4154.026608673 Publications
Quercetin 3',4'-Dihydroxyphenylacetic acidhumanurineC8H8O4168.042258744 Publications
Quercetin 4-Ethylphenolhumanplasma, urineC8H10O122.073164942 Publications
Quercetin 4'-Hydroxyphenylacetic acidhumanurineC8H8O3152.047344122 Publications
Quercetin Dihydro-p-coumaric acidhumanurineC9H10O3166.062994186 Publications
Quercetin Homovanillic acidhumanurineC9H10O4182.057908808 Publications
Quercetin Isorhamnetinhumanplasma, urineC16H12O7316.058302738 Publications
Quercetin Isorhamnetin 3-O-glucuronidehumanplasma, urineC22H20O13492.090390726 Publications
Quercetin Quercetin 3-O-glucuronidehumanplasma, urineC21H18O13478.074740662 Publications
Quercetin 3'-Hydroxyphenylacetic acidhumanNot AvailableC8H8O3152.047344122 Publications
Quercetin Phloroglucinolin vitro (human)duodenal juiceC6H6O3126.031694058 Publications
Quercetin 2,4,6-Trihydroxybenzoic acidin vitro (human)duodenal juiceC7H6O5170.021523302 Publications
Quercetin 2-Methoxyphenylacetic acidhumanurineC9H10O3166.062994182 Publications
Quercetin 4-Ethylbenzoic acidhumanplasma, urineC9H10O2150.068079564 Publications
Quercetin Isorhamnetin 7-O-glucuronidein vitro (rat)hepatocytesC22H20O13492.090390704 Publications
Quercetin Quercetin 3'-O-glucuronidehumanplasma, urineC21H18O13478.074740662 Publications
Quercetin Quercetin 4'-O-glucuronidehumanurineC21H18O13478.074740662 Publications
Quercetin Quercetin 7-O-glucuronidehuman in vitro (rat)hepatocytes, plasma, urineC21H18O13478.07474064 Publications
Quercetin Quercetin glucuronidehumanurineC21H18O13478.3663081 Publications
Quercetin 3-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Quercetin Quercetin diglucuronidehumanplasma, urineC27H26O19 Publications
Quercetin Methylquercetin diglucuronidehumanurineC28H28O19 Publications
Quercetin Quercetin glucuronide sulfatehumanplasma, urineC21H18O16S Publications
Quercetin Isorhamnetin 4'-O-glucuronidehumanplasma, urineC22H20O13492.090390726 Publications
Quercetin Quercetin 3'-O-sulfatehumanplasma, urineC15H10O10S381.99946723 Publications
Quercetin Quercetin sulfatehumanplasmaC15H10O10S Publications
Quercetin 4-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Quercetin Quercetin 7-O-sulfatehumanplasmaC15H10O10S381.999467696 Publications
Rutin QuercetinhumanurineC15H10O7302.042652674 Publications
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