precursor metabolite

Showing entry for Quercetin 3-O-glucuronide

Identification

PhytoHub ID
PHUB000712
Name
Quercetin 3-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
22688-79-5
Average Mass
478.362
Monoisotopic Mass
478.07474064
Chemical Formula
C21H18O13
IUPAC Name
miquelianin
InChI Key
DUBCCGAQYVUYEU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
SMILES
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.40e+00 g/l
LogS (ALOGPS)
-2.30
LogP (ALOGPS)
1.37
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
223.66999999999996
Refractivity
109.1429
Polarizability
43.33386516423687
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.731998699389075
pKa (strongest acidic)
2.6505516813380208
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 3,4'-O-diglucosidePolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

Record IDSourceDescriptionView
MSJ00036MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
MSJ00037MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
MSJ00038MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
PR100978MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101031MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
LettuceVegetables, Leaf vegetables PublicationsShow
StrawberryFruit, Berries PublicationsShow
PrecursorFood SourceFood Source Group
QuercetinAmerican cranberryFruit, Berries PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
Quercetin 3,4'-O-diglucosideOnionVegetables, Onion-family PublicationsShow
Quercetin 4'-O-glucosideOnionVegetables, Onion-family PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin Quercetin 3-O-glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3-O-glucuronidehumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 4'-O-glucoside Quercetin 3-O-glucuronidehumanplasmaNot AvailableNot AvailableNot AvailableC21H18O13478.07474064 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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