Identification

PhytoHub ID
PHUB001751
Name
5-(Phenyl)-gamma-valerolactone-3'-sulfate
Systematic Name
Not Available
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

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

Taxonomy as Metabolite

Family
Polyphenols
Class
Polyphenol metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood 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 productsShow
(-)-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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 5-(Phenyl)-gamma-valerolactone-3'-sulfateraturinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC11H11O6S271.028182828 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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