metabolite

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

Identification

PhytoHub ID
PHUB001063
Name
5-(3'-hydroxyphenyl)valeric acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
194.23
Monoisotopic Mass
194.094294311
Chemical Formula
C11H14O3
IUPAC Name
5-(3-hydroxyphenyl)pentanoic acid
InChI Key
CMLIEOOXQFWANJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
SMILES
OC(=O)CCCCC1=CC=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.50e-01 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
1.97
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
53.1495
Polarizability
21.05764035977122
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.47842226254725
pKa (strongest acidic)
4.484398036989744
Number of Rings
1
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
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Procyanidin dimer B2PolyphenolsFlavonoidsFlavan-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
Medium-chain fatty acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ac3-4900000000-c739c4db398c748bd2202017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9771000000-2b8c9e2c305a51e77b2d2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-c2880482f621a14c62252017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-23b5d98bae9b9d89373b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-1825a9bb91312580c0552017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ed90173bcd216412ad272017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0900000000-8f03e8572c793b8c61312017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-73520fd9def5c3aba0382017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-fe35c28f52b936362a2a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-2900000000-67cda16fa0d6f905f83f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9500000000-f925a8d24effbc2e0ccd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b336d2e98c182ff7e0b02021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0603-1900000000-d0af98aff30c6af1261a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-8900000000-6873c6aa3f366b70dcd12021-09-24View 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
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBeerBeverages, Alcoholic PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa products PublicationsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
Procyanidin dimer B2Cocoa 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
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow
(-)-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
(-)-Epicatechin 5-(3'-hydroxyphenyl)valeric acidin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC11H14O3194.094294311 Publications
Procyanidin dimer B2 5-(3'-hydroxyphenyl)valeric acidin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC11H14O3194.094294311 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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