Identification

PhytoHub ID
PHUB002161
Name
5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
Systematic Name
5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
368.33
Monoisotopic Mass
367.987188934
Chemical Formula
C11H12O10S2
IUPAC Name
Not Available
InChI Key
XHSDDTKDIXAVKG-MRVPVSSYSA-N
InChI Identifier
InChI=1S/C11H12O10S2/c12-11-2-1-8(19-11)3-7-4-9(20-22(13,14)15)6-10(5-7)21-23(16,17)18/h4-6,8H,1-3H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1
SMILES
OS(=O)(=O)OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
7
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
153.5
Refractivity
73.29129999999999
Polarizability
31.682073466160027
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-7.043298212418631
pKa (strongest acidic)
-2.7432541625911764
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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
Green tea 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
Green tea Flavan-3-ols 5-(Phenyl)-γ-valerolactone-3′,5′-disulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available10-30%C11H12O10S2367.987188934 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

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