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
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Cyanidin 3-O-glucosideBlackberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
Cyanidin 3-O-glucosideLettuceVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Cyanidin 3-O-glucosidePomegranate juiceBeverages, Non-alcoholic PublicationsShow
Cyanidin 3-O-glucosideStrawberryFruit, Berries PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideSweet cherryFruit, Drupes PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables 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
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