precursor metabolite

Showing entry for 4-Hydroxybenzoic acid

Identification

PhytoHub ID
PHUB000295
Name
4-Hydroxybenzoic acid
Synonyms
  • 4-Hydroxybenzenecarboxylic acid
  • p-Hydroxybenzoic acid
CAS Number
99-96-7
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
P-hydroxybenzoic acid
InChI Key
FJKROLUGYXJWQN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
SMILES
OC(=O)C1=CC=C(O)C=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.19e+01 g/l
LogS (ALOGPS)
-1.06
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
35.2951
Polarizability
12.939727468110942
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.063011046171021
pKa (strongest acidic)
4.379964053135935
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
GLS00140MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP003521MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008414MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009473MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010315MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010824MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000963MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000964MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000965MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000966MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000967MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KZ000178MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
ML001751MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00425MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010226MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100187MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100417MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100596MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS032107ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS032108ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS104007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS104008ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
BeerBeverages, Alcoholic PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
European cranberryFruit, Berries PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow
StrawberryFruit, Berries PublicationsShow
PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)American cranberryFruit, Berries PublicationsShow
Ferulic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Coumaric acid (p-)AppleFruit, Pomes PublicationsShow
Coumaric acid (p-)Apple ciderBeverages, Alcoholic PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Coumaric acid (p-)Apple juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Coumaric acid (p-)BeerBeverages, Alcoholic PublicationsShow
Ferulic acidBeerBeverages, Alcoholic PublicationsShow
Ferulic acidBilberryFruit, Berries PublicationsShow
Ferulic acidBlack mulberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideBlackberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Coumaric acid (p-)BlackberryFruit, Berries PublicationsShow
Ferulic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Ferulic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Ferulic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Ferulic acidCocoa beanCocoa and cocoa products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Coumaric acid (p-)CoffeeCoffee and coffee products PublicationsShow
Ferulic acidCoffeeCoffee and coffee products PublicationsShow
Ferulic acidCommon beanPulses and beans PublicationsShow
Ferulic acidCommon walnutNuts PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Ferulic acidCommon wheatCereals and cereal products PublicationsShow
Ferulic acidCornCereals and cereal products PublicationsShow
Ferulic acidDateFruit, Other fruits PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Ferulic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)European cranberryFruit, Berries PublicationsShow
Ferulic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
Ferulic acidFennelHerbs and Spices PublicationsShow
Ferulic acidGrapefruitFruit, Citrus PublicationsShow
Ferulic acidHard wheatCereals and cereal products PublicationsShow
Cyanidin 3-O-glucosideLettuceVegetables, Leaf vegetables PublicationsShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Cyanidin 3-O-glucosideOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, greenFruit, Drupes PublicationsShow
Ferulic acidOlive, greenFruit, Drupes PublicationsShow
Coumaric acid (p-)Orange juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidOrange juiceBeverages, Non-alcoholic PublicationsShow
Coumaric acid (p-)PeanutNuts PublicationsShow
Caffeic acidPearFruit, Pomes 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 acidRye breadCereals and cereal products PublicationsShow
Ferulic acidSpinachVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideStrawberryFruit, Berries PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Coumaric acid (p-)StrawberryFruit, Berries PublicationsShow
Ferulic acidStrawberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideSweet cherryFruit, Drupes PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Ferulic acidSweet orangeFruit, Citrus PublicationsShow
Ferulic acidTarragonHerbs and Spices PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)TomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)Wheat breadCereals and cereal products PublicationsShow
Ferulic acidWhite wineBeverages, Alcoholic PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 4-Hydroxybenzoic acidhumanfaeces, urineC7H6O3138.031694053 Publications
Orange flavanones 4-Hydroxybenzoic acidhumanurine (minor)C7H6O3138.031694053 Publications
Caffeic acid 4-Hydroxybenzoic acidhumanNot AvailableC7H6O3138.031694053 Publications
Coumaric acid (p-) 4-Hydroxybenzoic acidhumanurineC7H6O3138.031694053 Publications
Ferulic acid 4-Hydroxybenzoic acidhumanplasma, urineC7H6O3138.031694053 Publications
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