metabolite

Showing entry for 5-(3',4'-dihydroxyphenyl)valeric acid

Identification

PhytoHub ID
PHUB001061
Name
5-(3',4'-dihydroxyphenyl)valeric acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
210.229
Monoisotopic Mass
210.089208931
Chemical Formula
C11H14O4
IUPAC Name
5-(3,4-dihydroxyphenyl)pentanoic acid
InChI Key
KTDWBJGUMIZRHU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
SMILES
OC(=O)CCCCC1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.79e-01 g/l
LogS (ALOGPS)
-2.49
LogP (ALOGPS)
1.87
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
77.75999999999999
Refractivity
55.130400000000016
Polarizability
21.99451448407269
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.249138264740745
pKa (strongest acidic)
4.05045006519918
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor
Procyanidin dimer B2PolyphenolsFlavonoidsFlavanolsShow Precursor
(+)-CatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catechols
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", "Medium-chain 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", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
(+)-CatechinAppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
(+)-CatechinApple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
(+)-CatechinApple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
(+)-CatechinApricotFruit, Drupes PublicationsShow
(+)-CatechinBananaFruit, Tropical fruits PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
(+)-CatechinBlack teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
(+)-CatechinBlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(+)-CatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(+)-CatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa productsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
(+)-CatechinCocoaCocoa 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
(+)-CatechinEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow
(+)-CatechinGreen teaTeas and herbal teas PublicationsShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(+)-CatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(+)-CatechinPearFruit, Pomes PublicationsShow
(+)-CatechinPecan nutNuts PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(+)-CatechinRed wineBeverages, Alcoholic PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
(+)-CatechinStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
(+)-CatechinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
(-)-Epicatechin 5-(3',4'-dihydroxyphenyl)valeric acidin vitro (human)Not Availablegut microbiota metaboliteC11H14O4210.089208931 Publications
Procyanidin dimer B2 5-(3',4'-dihydroxyphenyl)valeric acidin vitro (human)Not Availablegut microbiota metaboliteC11H14O4210.089208931 Publications
(+)-Catechin 5-(3',4'-dihydroxyphenyl)valeric acidhumanNot Availablegut microbiota metaboliteC11H14O4210.089208931 Publications
Back