metabolite

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

Identification

PhytoHub ID
PHUB001755
Name
5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
287.26
Monoisotopic Mass
287.023097448
Chemical Formula
C11H11O7S
IUPAC Name
2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl sulfate
InChI Key
YAXFVDUJDAQPTJ-SVGMAFHSNA-M
InChI Identifier
InChI=1/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)/p-1/t8-/s2
SMILES
OC1=CC=C(C[[email protected]]2CCC(=O)O2)C=C1OS([O-])(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.32e+00 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
0.79
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
112.96000000000001
Refractivity
62.17780000000001
Polarizability
25.396512512041117
Formal Charge
-1
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

Taxonomy as Metabolite

Family
Polyphenols
Class
Polyphenol metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow 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 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-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfateraturinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC11H11O7S287.023097448 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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