metabolite

Showing entry for 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
272.27
Monoisotopic Mass
272.03545928
Chemical Formula
C11H12O6S
IUPAC Name
{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
InChI Key
DPRDYFJWDRNYAZ-UHFFFAOYSA-M
InChI Identifier
InChI=1S/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
OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
89.9
Refractivity
61.31860000000001
Polarizability
25.03304416219583
Formal Charge
0
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

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Green tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Red Grape pomace Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Hazelnut Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Apple Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cranberry Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBeerBeverages, Alcoholic PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 5-(Phenyl)-gamma-valerolactone-3'-sulfatehuman ratplasma, urinehost-gut microbiota co-metabolite8h-12hNot Available1-5%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Green tea Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Red Grape pomace Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite8h-12h50-200 nmol/L1-5%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Hazelnut Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Cocoa Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h20-50 nmol/L1-5%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Apple Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Cranberry Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanplasma, urinehost-gut microbiota co-metaboliteNot Available<20 nmol/L<1%C11H12O6S272.03545928 Detailed Intervention Studies Publications
Black tea Flavan-3-ols 5-(Phenyl)-gamma-valerolactone-3'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8hNot Available<1%C11H12O6S272.03545928 Detailed Intervention Studies Publications
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