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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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