PhytoHub: Showing entry for 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone

5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone

Identification

PhytoHub ID

PHUB001833

Name

5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone

Systematic Name

5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone

Synonyms

Not Available

CAS Number

Not Available

Average Mass

224.212

Monoisotopic Mass

224.068473486

Chemical Formula

C₁₁H₁₂O₅

IUPAC Name

5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one

InChI Key

CZVAQLJEUUFQCH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2

SMILES

OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.94e+00 g/l
LogS (ALOGPS): -2.06
LogP (ALOGPS): 1.18
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 86.99000000000001
Refractivity: 55.2886
Polarizability: 21.68898025380661
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.002982729000777
pKa (strongest acidic): 8.887604081092672
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
(-)-Epigallocatechin 3-O-gallate	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(-)-Epigallocatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Green tea 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
(-)-Epigallocatechin	Almond	Nuts	Publications	Show
(-)-Epigallocatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epigallocatechin 3-O-gallate	Black tea	Teas and herbal teas	Publications	Show
(-)-Epigallocatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epigallocatechin 3-O-gallate	Green tea	Teas and herbal teas	Publications	Show
(-)-Epigallocatechin	Green 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
(-)-Epigallocatechin 3-O-gallate	5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₁H₁₂O₅	224.068473486		Publications
(-)-Epigallocatechin	5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₁H₁₂O₅	224.068473486		Publications
Green tea Flavan-3-ols	5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	human	urine	gut microbiota metabolite	Not Available	Not Available	1-5%	C₁₁H₁₂O₅	224.068473486	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Green tea Flavan-3-ols		5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	Genotype	Discordant	Publications
	Green tea Flavan-3-ols		5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone	Smoking	Effect, clusters	Publications

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Showing entry for 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone