PhytoHub: Showing entry for 5-(3'-Hydroxyphenyl)-gamma-valerolactone

5-(3'-Hydroxyphenyl)-gamma-valerolactone

Identification

PhytoHub ID

PHUB001249

Name

5-(3'-Hydroxyphenyl)-gamma-valerolactone

Systematic Name

5-(3'-Hydroxyphenyl)-γ-valerolactone

Synonyms

Not Available

CAS Number

Not Available

Average Mass

192.214

Monoisotopic Mass

192.078644246

Chemical Formula

C₁₁H₁₂O₃

IUPAC Name

5-[(3-hydroxyphenyl)methyl]oxolan-2-one

InChI Key

VYWFHBSBNKNWSB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2

SMILES

OC1=CC=CC(CC2CCC(=O)O2)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.14e+00 g/l
LogS (ALOGPS): -2.23
LogP (ALOGPS): 1.78
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 46.53
Refractivity: 51.326800000000006
Polarizability: 19.788608692535647
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.9643648283069695
pKa (strongest acidic): 9.458154693249535
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Phenylvalerolactones and phenylvaleric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Procyanidin dimer B2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	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
(-)-Epicatechin	Almond	Nuts	Publications	Show
Procyanidin dimer B2	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Procyanidin dimer B2	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Procyanidin dimer B2	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
Procyanidin dimer B2	Blackberry	Fruit, Berries	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	Cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	Cocoa bean	Cocoa and cocoa products	Publications	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
Procyanidin dimer B2	Green tea	Teas and herbal teas	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

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
Procyanidin dimer B2	5-(3'-Hydroxyphenyl)-gamma-valerolactone	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₁H₁₂O₃	192.078644246		Publications
(-)-Epicatechin	5-(3'-Hydroxyphenyl)-gamma-valerolactone	in vitro (human)	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₃	192.078644246		Publications
Cocoa Flavan-3-ols	5-(3'-Hydroxyphenyl)-gamma-valerolactone	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₁₁H₁₂O₃	192.078644246	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Cocoa Flavan-3-ols		5-(3'-Hydroxyphenyl)-gamma-valerolactone	Microbiota	Effect, clusters	Publications

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Showing entry for 5-(3'-Hydroxyphenyl)-gamma-valerolactone