Identification

PhytoHub ID
PHUB002216
Name
5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
Systematic Name
5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.3
Monoisotopic Mass
302.046023965
Chemical Formula
C12H14O7S
IUPAC Name
(2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid
InChI Key
FYRRHCSCZYSADR-SECBINFHSA-N
InChI Identifier
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/m1/s1
SMILES
COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
99.13000000000001
Refractivity
67.7818
Polarizability
28.011148717667538
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.915055610837539
pKa (strongest acidic)
-2.0779261468112624
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
Apple Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cranberry Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Almond Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow 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
Apple Flavan-3-ols 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C12H14O7S302.046023965 Detailed Intervention Studies Publications
Cranberry Flavan-3-ols 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite3h-5h<20 nmol/L<1%C12H14O7S302.046023965 Detailed Intervention Studies Publications
Almond Flavan-3-ols 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C12H14O7S302.046023965 Detailed Intervention Studies Publications
(-)-Epicatechin 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC12H14O7S302.046023965 Publications

Inter-Individual Variations in Metabolism

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