Identification

PhytoHub ID
PHUB001995
Name
5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate
Systematic Name
5-(3'-Hydroxyphenyl)-γ-valerolactone-4'-sulfate
Synonyms
  • 5-(3-hydroxyphenyl)-γ-valerolactone-4-sulfate
  • 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-sulfate
  • M6-sulfate
CAS Number
Not Available
Average Mass
288.27
Monoisotopic Mass
288.0303739
Chemical Formula
C11H12O7S
IUPAC Name
{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
InChI Key
YAXFVDUJDAQPTJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/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)
SMILES
OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.95e-01 g/l
LogS (ALOGPS)
-2.51
LogP (ALOGPS)
-0.50
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
110.13
Refractivity
63.29950000000001
Polarizability
25.804225388122934
Formal Charge
0
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
(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
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cranberry Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Sulfuric acid monoesters", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydrofuran"]

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-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfatehumanplasma, urinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C11H12O7S288.0303739 Detailed Intervention Studies Publications
Cocoa Flavan-3-ols 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h200-500 nmol/L10-30%C11H12O7S288.0303739 Detailed Intervention Studies Publications
Black tea Flavan-3-ols 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C11H12O7S288.0303739 Detailed Intervention Studies Publications
(-)-Epicatechin 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available30-50%C11H12O7S288.0303739 Detailed Intervention Studies Publications
Cranberry Flavan-3-ols 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h200-500 nmol/L<1%C11H12O7S288.0303739 Detailed Intervention Studies Publications
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