PhytoHub: Showing entry for 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate

5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate

Identification

PhytoHub ID

PHUB001995

Name

5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate

Systematic Name

5-(3'-Hydroxyphenyl)-γ-valerolactone-4'-sulfate

Synonyms

5-(3-hydroxyphenyl)-γ-valerolactone-4-sulfate
5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-sulfate
M6-sulfate

CAS Number

Not Available

Average Mass

288.27

Monoisotopic Mass

288.0303739

Chemical Formula

C₁₁H₁₂O₇S

IUPAC Name

{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

InChI Key

YAXFVDUJDAQPTJ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)

SMILES

OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.95e-01 g/l
LogS (ALOGPS): -2.51
LogP (ALOGPS): -0.50
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 4
Polar Surface Area: 110.13
Refractivity: 63.29950000000001
Polarizability: 25.804225388122934
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.413491424833225
pKa (strongest acidic): -2.1298547235396534
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
Apple Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
Cranberry Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
(+)-Epicatechin	(Poly)phenol metabolites	Flavonoid metabolites	Flavanols (parent and host metabolites)	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical
Hazelnut Flavan-3-ols	Polyphenols	Flavonoids	Flavanols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organic sulfuric acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Arylsulfates
Direct Parent Name: Phenylsulfates
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Sulfuric acid monoesters", "Tetrahydrofurans"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydrofuran"]

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
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	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	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	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
(-)-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
Apple Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	200-500 nmol/L	<1%	C₁₁H₁₂O₇S	288.0303739	Detailed Intervention Studies	Publications
Cocoa Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₇S	288.0303739	Detailed Intervention Studies
Black tea Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₇S	288.0303739	Detailed Intervention Studies
(-)-Epicatechin	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₁₁H₁₂O₇S	288.0303739	Detailed Intervention Studies	Publications
Cranberry Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₇S	288.0303739	Detailed Intervention Studies
(+)-Epicatechin	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	200-500 nmol/L	10-30%	C₁₁H₁₂O₇S	288.0303739		Publications
Green tea Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₁₁H₁₂O₇S	288.0303739		Publications
Hazelnut Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	30-50%	C₁₁H₁₂O₇S	288.0303739		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Apple Flavan-3-ols	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Microbiota	Effect, clusters	Publications
(-)-Epicatechin	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Microbiota	Effect, clusters	Publications
(+)-Epicatechin	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate	Microbiota	Effect, clusters	Publications

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Showing entry for 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate