metabolite

Showing entry for 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate

Identification

PhytoHub ID
PHUB001989
Name
4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate
Systematic Name
4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-sulfate
Synonyms
  • 4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-sulfate
  • 4-hydroxy-5-(4-hydroxyphenyl)valeric acid-3-sulfate
  • 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-3-sulfate
  • 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-3'-sulfate
CAS Number
Not Available
Average Mass
306.29
Monoisotopic Mass
306.040938585
Chemical Formula
C11H14O8S
IUPAC Name
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
InChI Key
HROSNTXKMPHTSL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)
SMILES
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.61e+00 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
-0.89
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
141.35999999999999
Refractivity
66.7917
Polarizability
27.884187617109323
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.7437791410730012
pKa (strongest acidic)
-1.9991922497948977
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
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
Apple Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Sulfated fatty acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Secondary alcohols", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Secondary alcohol", "Sulfate-ester", "Sulfated fatty acid", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0091000000-f585e1afea3582261d922019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adr-2190000000-743e6feeedd5b0ebafcc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9530000000-7647ce9564d8c79781992019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0069000000-ad2b05318e0ab452975e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1191000000-3b55ab7997dd965c3a0a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9330000000-feb18afa55720023bcb82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0069000000-06a24fe309f3748348272021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fr6-2090000000-393ca2cb52d8b6456ff62021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v5a-5980000000-5024e7347b78e10997aa2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0092000000-9fb3a5abd9d442b4f3be2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0790000000-c0044500b12da3e72c022021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4s-0900000000-470ed55041b521e0344d2021-09-24View Spectrum

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 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C11H14O8S306.040938585 Detailed Intervention Studies Publications
Cocoa Flavan-3-ols 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h20-50 nmol/L1-5%C11H14O8S306.040938585 Detailed Intervention Studies Publications
(-)-Epicatechin 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h50-200 nmol/L<1%C11H14O8S306.040938585 Detailed Intervention Studies Publications
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