precursor metabolite

Showing entry for 3',4'-Dihydroxyphenylacetic acid

Identification

PhytoHub ID
PHUB000527
Name
3',4'-Dihydroxyphenylacetic acid
Synonyms
  • (3,4-Dihydroxyphenyl)acetic acid
  • 3,4-Dihydroxyphenylacetic acid
  • DOPAC
  • Dopacetic acid
  • Homogentisic acid
  • Homoprotocatechuic acid
CAS Number
102-32-9
Average Mass
168.1467
Monoisotopic Mass
168.042258744
Chemical Formula
C8H8O4
IUPAC Name
3,4 dihydroxyphenylacetic acid
InChI Key
CFFZDZCDUFSOFZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
SMILES
OC(=O)CC1=CC(O)=C(O)C=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
7.23e+00 g/l
LogS (ALOGPS)
-1.37
LogP (ALOGPS)
0.93
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
41.3274
Polarizability
15.708406862574936
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.289422625216582
pKa (strongest acidic)
3.6084358670447667
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Spectra

Record IDSourceDescriptionView
KZ000174MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00044MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010219MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PS046607ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS046608ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Food Sources

NameGroup
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow
PrecursorFood SourceFood Source Group
Ferulic acidAmerican cranberryFruit, Berries PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
Ferulic acidApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
RutinApple juiceBeverages, Non-alcoholic PublicationsShow
RutinApricotFruit, Drupes PublicationsShow
RutinAsparagusVegetables, Other vegetables PublicationsShow
Ferulic acidBeerBeverages, Alcoholic PublicationsShow
Ferulic acidBilberryFruit, Berries PublicationsShow
Ferulic acidBlack mulberryFruit, Berries PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
RutinBlack teaTeas and herbal teas PublicationsShow
Cyanidin 3-O-glucosideBlackberryFruit, Berries PublicationsShow
Ferulic acidBlackberryFruit, Berries PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
RutinBlackberryFruit, Berries PublicationsShow
Ferulic acidBlueberryFruit, Berries PublicationsShow
Ferulic acidBroccoliVegetables, Cabbages PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
RutinCherry tomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidCocoa beanCocoa and cocoa products PublicationsShow
Ferulic acidCoffeeCoffee and coffee products PublicationsShow
Ferulic acidCommon beanPulses and beans PublicationsShow
Ferulic acidCommon walnutNuts PublicationsShow
Ferulic acidDateFruit, Other fruits PublicationsShow
Ferulic acidEggplantVegetables, Fruit vegetables PublicationsShow
Ferulic acidEuropean cranberryFruit, Berries PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
Ferulic acidFennelHerbs and Spices PublicationsShow
Ferulic acidGrapefruitFruit, Citrus PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
RutinGreen teaTeas and herbal teas PublicationsShow
Ferulic acidHard wheatCereals and cereal products PublicationsShow
Cyanidin 3-O-glucosideLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideOlive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, blackFruit, Drupes PublicationsShow
RutinOlive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, greenFruit, Drupes PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
Ferulic acidOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
Cyanidin 3-O-glucosidePomegranate juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidRapeseedOilseed crops PublicationsShow
Ferulic acidRed raspberryFruit, Berries PublicationsShow
Ferulic acidRiceCereals and cereal products PublicationsShow
Ferulic acidRosemaryHerbs and Spices PublicationsShow
Ferulic acidSpinachVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideStrawberryFruit, Berries PublicationsShow
Ferulic acidStrawberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideSweet cherryFruit, Drupes PublicationsShow
RutinSweet cherryFruit, Drupes PublicationsShow
Ferulic acidSweet orangeFruit, Citrus PublicationsShow
Ferulic acidTarragonHerbs and Spices PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidWhite wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Procyanidin dimer A2 3',4'-Dihydroxyphenylacetic acidin vitro (human)Not AvailableC8H8O4168.042258744 Publications
Cyanidin 3-O-glucoside 3',4'-Dihydroxyphenylacetic acidhumanfaeces, urineC8H8O4168.042258744 Publications
Ferulic acid 3',4'-Dihydroxyphenylacetic acidhuman in vitro (human) raturineC8H8O4168.042258744 Publications
Quercetin 3',4'-Dihydroxyphenylacetic acidhumanurineC8H8O4168.042258744 Publications
Rutin 3',4'-Dihydroxyphenylacetic acidhumanurineC8H8O4168.042258744 Publications
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