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

5-(Phenyl)-gamma-valerolactone-3'-sulfate

Identification

PhytoHub ID

PHUB001751

Name

5-(Phenyl)-gamma-valerolactone-3'-sulfate

Systematic Name

5-(Phenyl)-γ-valerolactone-3′-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

271.26

Monoisotopic Mass

271.028182828

Chemical Formula

C₁₁H₁₁O₆S

IUPAC Name

3-[(5-oxooxolan-2-yl)methyl]phenyl sulfate

InChI Key

DPRDYFJWDRNYAZ-UHFFFAOYNA-M

InChI Identifier

InChI=1/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1

SMILES

[O-]S(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.66e-01 g/l
LogS (ALOGPS): -2.79
LogP (ALOGPS): 0.83
Hydrogen Acceptors: 4
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 92.72999999999999
Refractivity: 60.196900000000014
Polarizability: 24.77917095779143
Formal Charge: -1
Physiological Charge: -1
pKa (strongest basic): -7.043280594324714
pKa (strongest acidic): -1.9812497991221525
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: Polyphenols
Class: Polyphenol metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Red Grape pomace Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Hazelnut Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Apple Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cranberry Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(−)-Catechin	(Poly)phenol metabolites	Flavonoid metabolites	Flavan-3-ols (parent and host metabolites)	Show Food Phytochemical
(-)-Epicatechin 3-O-gallate	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(+)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer B2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

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
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Procyanidin dimer B2	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Procyanidin dimer B2	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
Procyanidin dimer B2	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin 3-O-gallate	Black tea	Teas and herbal teas	Publications	Show
Procyanidin dimer B2	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
Procyanidin dimer B2	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
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	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 3-O-gallate	Green tea	Teas and herbal teas	Publications	Show
Procyanidin dimer B2	Green tea	Teas and herbal teas	Publications	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
(-)-Epicatechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human rat	plasma, urine	host-gut microbiota co-metabolite	8h-12h	50-200 nmol/L	<1%	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies
Red Grape pomace Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies
Hazelnut Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies
Cocoa Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	Not Available	<1%	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies	Publications
Apple Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies	Publications
Cranberry Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies
Black tea Flavan-3-ols	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₁O₆S	271.028182828	Detailed Intervention Studies
(−)-Catechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₁₁H₁₁O₆S	271.028182828		Publications
(-)-Epicatechin 3-O-gallate	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	Not Available	<20 nmol/L	<1%	C₁₁H₁₁O₆S	271.028182828		Publications
(+)-Epicatechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	20-50 nmol/L	1-5%	C₁₁H₁₁O₆S	271.028182828		Publications
Procyanidin dimer B2	5-(Phenyl)-gamma-valerolactone-3'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₁₁H₁₁O₆S	271.028182828		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
(-)-Epicatechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Microbiota	Effect, clusters	Publications
(−)-Catechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Microbiota	Effect, clusters	Publications
(-)-Epicatechin 3-O-gallate	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Microbiota	Effect, clusters	Publications
(+)-Epicatechin	5-(Phenyl)-gamma-valerolactone-3'-sulfate	Microbiota	Effect, clusters	Publications

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Showing entry for 5-(Phenyl)-gamma-valerolactone-3'-sulfate