precursor metabolite

Showing entry for Quercetin

Identification

PhytoHub ID
PHUB000702
Name
Quercetin
Systematic Name
Not Available
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
302.238
Monoisotopic Mass
302.042652662
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=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=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
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "pentahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Quercetin Benzoic acidhumanplasma, urinegut microbiota metaboliteC7H6O2122.036779433 Publications
Quercetin Protocatechuic acidin vitro (human)duodenal juicegut microbiota metaboliteC7H6O4154.026608673 Publications
Quercetin 3',4'-Dihydroxyphenylacetic acidhumanurinegut microbiota metaboliteC8H8O4168.042258738 Publications
Quercetin 4-Ethylphenolhumanplasma, urinegut microbiota metaboliteC8H10O122.073164942 Publications
Quercetin 4'-Hydroxyphenylacetic acidhumanurinegut microbiota metaboliteC8H8O3152.047344118 Publications
Quercetin Phloretic acidhumanurinehost metabolismC9H10O3166.062994182 Publications
Quercetin Homovanillic acidhumanurinegut microbiota metaboliteC9H10O4182.057908802 Publications
Quercetin Isorhamnetinhumanplasma, urinehost metabolismC16H12O7316.058302726 Publications
Quercetin Isorhamnetin 3-O-glucuronidehumanplasma, urinehost metabolismC22H20O13492.090390704 Publications
Quercetin Quercetin 3-O-glucuronidehumanplasma, urinehost metabolismC21H18O13478.07474064 Publications
Quercetin 3'-Hydroxyphenylacetic acidhumanNot Availablegut microbiota metaboliteC8H8O3152.047344118 Publications
Quercetin Phloroglucinolin vitro (human)duodenal juicegut microbiota metaboliteC6H6O3126.031694053 Publications
Quercetin 2,4,6-Trihydroxybenzoic acidin vitro (human)duodenal juicegut microbiota metaboliteC7H6O5170.021523293 Publications
Quercetin 2-Methoxyphenylacetic acidhumanurinegut microbiota metaboliteC9H10O3166.062994182 Publications
Quercetin 4-Ethylbenzoic acidhumanplasma, urineNot AvailableC9H10O2150.068079562 Publications
Quercetin Isorhamnetin 7-O-glucuronidein vitro (rat)hepatocyteshost metabolismC22H20O13492.090390704 Publications
Quercetin Quercetin 3'-O-glucuronidehumanplasma, urinehost metabolismC21H18O13478.07474064 Publications
Quercetin Quercetin 4'-O-glucuronidehumanurinehost metabolismC21H18O13478.07474064 Publications
Quercetin Quercetin 7-O-glucuronidehuman in vitro (rat)hepatocytes, plasma, urinehost metabolismC21H18O13478.07474064 Publications
Quercetin Quercetin glucuronidehumanurinehost metabolismC21H18O13478.3663081 Publications
Quercetin 3-Hydroxyhippuric acidhumanurinegut microbiota metaboliteC9H9NO4195.053157774 Publications
Quercetin Quercetin diglucuronidehumanplasma, urinehost metabolismC27H26O19 Publications
Quercetin Methylquercetin diglucuronidehumanurinehost metabolismC28H28O19 Publications
Quercetin Quercetin glucuronide sulfatehumanplasma, urinehost metabolismC21H18O16S Publications
Quercetin Isorhamnetin 4'-O-glucuronidehumanplasma, urinehost metabolismC22H20O13492.090390704 Publications
Quercetin Quercetin 3'-O-sulfatehumanplasma, urinehost metabolismC15H10O10S381.999467696 Publications
Quercetin Quercetin sulfatehumanplasmahost metabolismC15H10O10S Publications
Quercetin 4-Hydroxyhippuric acidhumanurinegut microbiota metaboliteC9H9NO4195.053157774 Publications
Quercetin Quercetin 7-O-sulfatehumanplasmahost metabolismC15H10O10S381.999467696 Publications
Rutin Quercetinhumanurinegut microbiota metaboliteC15H10O7302.042652662 Publications
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