PhytoHub: Showing entry for Quercetin 4'-O-glucuronide

Quercetin 4'-O-glucuronide

Identification

PhytoHub ID

PHUB001143

Name

Quercetin 4'-O-glucuronide

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

201463-36-7

Average Mass

478.362

Monoisotopic Mass

478.07474064

Chemical Formula

C₂₁H₁₈O₁₃

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

InChI Key

OUQZCILJSVDJFB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

SMILES

OC1C(O)C(OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.63e+00 g/l
LogS (ALOGPS): -2.47
LogP (ALOGPS): 1.05
Hydrogen Acceptors: 13
Hydrogen Donors: 8
Rotatable Bond Count: 4
Polar Surface Area: 223.67
Refractivity: 108.87399999999998
Polarizability: 44.07509397662902
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.731998669956291
pKa (strongest acidic): 2.9724194471097167
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 25165313
PeakForestCompound: 000782

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Flavonols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Quercetin		Quercetin 4'-O-glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₂₁H₁₈O₁₃	478.07474064		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Quercetin 4'-O-glucuronide