PhytoHub: Showing entry for 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide

5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide

Identification

PhytoHub ID

PHUB001745

Name

5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide

Systematic Name

Not Available

Synonyms

4-hydroxy-5-(3-hydroxyphenyl)valeric acid-4-glucuronide
4-hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide
5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-4-glucuronide
5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide

CAS Number

Not Available

Average Mass

402.352

Monoisotopic Mass

402.116211528

Chemical Formula

C₁₇H₂₂O₁₁

IUPAC Name

6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

LLKUARGHNZMSRT-UHFFFAOYNA-N

InChI Identifier

InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)

SMILES

OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.85e+00 g/l
LogS (ALOGPS): -1.92
LogP (ALOGPS): -0.45
Hydrogen Acceptors: 11
Hydrogen Donors: 7
Rotatable Bond Count: 8
Polar Surface Area: 194.20999999999998
Refractivity: 88.81169999999999
Polarizability: 38.398857137184024
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -2.7413075503390587
pKa (strongest acidic): 3.018325006282751
Number of Rings: 2
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: Polyphenols
Class: Polyphenol metabolites
Sub-class: Not Available

Taxonomy of its Precursor(s)

Precursor	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavanols	Show Precursor

Spectra

No spectra information available

Food Sources

Precursor	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products		Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	(-)-Epicatechin		5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide	rat	plasma, urine	host metabolism	Not Available	Not Available		C₁₇H₂₂O₁₁	402.116211528		Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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Showing entry for 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide