metabolite

Showing entry for 3-(3'-Hydroxyphenyl)hydracrylic acid

Identification

PhytoHub ID
PHUB001331
Name
3-(3'-Hydroxyphenyl)hydracrylic acid
Systematic Name
3-hydroxy-3-(3'-hydroxyphenyl)propanoic acid
Synonyms
  • (-)-β-m-Hydroxyphenylhydracrylic acid
  • 3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
  • 3-(3-hydroxyphenyl)hydracrylic acid
  • 3-(3'-hydroxyphenyl)-3-hydroxypropionic acid
  • 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
  • 3-hydroxy-3-(3-hydroxyphenyl)propionic acid
  • 3-hydroxy-3-(3'-hydroxyphenyl)propionic acid
  • m-Hydroxyphenylhydracrylic acid
  • β, meta-dihydroxyphenylpropionic acid
CAS Number
3247-75-4
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
InChI Key
KHTAGVZHYUZYMF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
SMILES
OC(CC(O)=O)C1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.31e+00 g/l
LogS (ALOGPS)
-1.46
LogP (ALOGPS)
0.68
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
45.30900000000001
Polarizability
17.728163531508706
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1637676884793557
pKa (strongest acidic)
3.9429308279967894
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
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
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
Orange flavanones 3-(3'-Hydroxyphenyl)hydracrylic acidhumanplasma, urinegut microbiota metabolite3h-5h0.5-2µmol/L5-10%C9H10O4182.057908802 Detailed Intervention Studies Publications
Green tea Flavan-3-ols 3-(3'-Hydroxyphenyl)hydracrylic acidhumanurinegut microbiota metaboliteNot AvailableNot Available5-10%C9H10O4182.057908802 Detailed Intervention Studies Publications
(-)-Epicatechin 3-(3'-Hydroxyphenyl)hydracrylic acidhumanurinegut microbiota metaboliteNot AvailableNot Available5-10%C9H10O4182.057908802 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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