Identification

PhytoHub ID
PHUB000294
Name
3-Hydroxybenzoic acid
Synonyms
  • 3-Hydroxybenzenecarboxylic acid
  • m-Hydroxybenzoic acid
CAS Number
99-06-9
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
3-hydroxybenzoic acid
InChI Key
IJFXRHURBJZNAO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
SMILES
OC(=O)C1=CC(O)=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.02e+01 g/l
LogS (ALOGPS)
-1.13
LogP (ALOGPS)
1.81
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
35.2951
Polarizability
12.915865293587439
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.007037034515304
pKa (strongest acidic)
3.844596909709927
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Chlorogenic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

Record IDSourceDescriptionView
GLS00066MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP010334MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000998MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000999MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001000MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001001MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001002MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
ML001351MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Ferulic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Chlorogenic acidAppleFruit, Pomes PublicationsShow
Chlorogenic acidApple ciderBeverages, Alcoholic PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Chlorogenic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Chlorogenic acidApricotFruit, Drupes PublicationsShow
Ferulic acidBeerBeverages, Alcoholic PublicationsShow
Ferulic acidBilberryFruit, Berries PublicationsShow
Ferulic acidBlack mulberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideBlackberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Chlorogenic acidBlackberryFruit, Berries PublicationsShow
Ferulic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Chlorogenic acidBlueberryFruit, Berries PublicationsShow
Ferulic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Chlorogenic acidBroccoliVegetables, Cabbages PublicationsShow
Ferulic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Chlorogenic acidCarrotVegetables, Root vegetables PublicationsShow
Chlorogenic acidCherry tomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Chlorogenic acidCiderBeverages, Alcoholic PublicationsShow
Ferulic acidCocoa beanCocoa and cocoa products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Chlorogenic acidCoffeeCoffee 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 acidDateFruit, Other fruits PublicationsShow
Ferulic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Chlorogenic acidEuropean cranberryFruit, Berries PublicationsShow
Ferulic acidEuropean cranberryFruit, Berries PublicationsShow
Chlorogenic acidEuropean plumFruit, Drupes PublicationsShow
Ferulic acidFennelHerbs and Spices PublicationsShow
Ferulic acidGrapefruitFruit, Citrus PublicationsShow
Chlorogenic acidGreen teaTeas and herbal teas PublicationsShow
Ferulic acidHard wheatCereals and cereal products PublicationsShow
Cyanidin 3-O-glucosideLettuceVegetables, Leaf vegetables PublicationsShow
Chlorogenic acidLettuceVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Chlorogenic acidOlive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Ferulic acidOlive, greenFruit, Drupes PublicationsShow
Ferulic acidOrange juiceBeverages, Non-alcoholic PublicationsShow
Chlorogenic acidPeachFruit, Drupes PublicationsShow
Chlorogenic acidPearFruit, Pomes PublicationsShow
Cyanidin 3-O-glucosidePomegranate juiceBeverages, Non-alcoholic PublicationsShow
Chlorogenic acidPotatoVegetables, Tubers PublicationsShow
Ferulic acidRapeseedOilseed crops PublicationsShow
Ferulic acidRed raspberryFruit, Berries PublicationsShow
Ferulic acidRiceCereals and cereal products PublicationsShow
Chlorogenic acidRoasted coffeeCoffee and coffee products PublicationsShow
Ferulic acidRosemaryHerbs and Spices PublicationsShow
Ferulic acidSpinachVegetables, Leaf vegetables PublicationsShow
Cyanidin 3-O-glucosideStrawberryFruit, Berries PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Chlorogenic acidStrawberryFruit, Berries PublicationsShow
Ferulic acidStrawberryFruit, Berries PublicationsShow
Cyanidin 3-O-glucosideSweet cherryFruit, Drupes PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Chlorogenic acidSweet cherryFruit, Drupes PublicationsShow
Ferulic acidSweet orangeFruit, Citrus PublicationsShow
Ferulic acidTarragonHerbs and Spices PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Chlorogenic acidTomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidWhite wineBeverages, Alcoholic PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Cyanidin 3-O-glucoside 3-Hydroxybenzoic acidhumanfaeces, urine Publications
Caffeic acid 3-Hydroxybenzoic acidhuman in vitro (human) ratfaeces, urine Publications
Chlorogenic acid 3-Hydroxybenzoic acidraturine
Ferulic acid 3-Hydroxybenzoic acidhuman ratplasma, urine Publications
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