Identification

PhytoHub ID
PHUB000297
Name
Benzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
122.123
Monoisotopic Mass
122.036779433
Chemical Formula
C7H6O2
IUPAC Name
benzoic acid
InChI Key
WPYMKLBDIGXBTP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
SMILES
OC(=O)C1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.08e+00 g/l
LogS (ALOGPS)
-1.24
LogP (ALOGPS)
1.72
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
33.3142
Polarizability
11.97308273996681
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.07523327743486
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
GLS00149MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP003197MassBankEI-B Spectrum - -, [M]+*View Spectra
JP003534MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004285MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009208MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011225MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000319MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000320MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000321MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000322MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
OUF00127MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PS096901ReSpectN/A Spectrum - 10, [M+H]+View Spectra

Food Sources

PrecursorFood SourceFood Source Group
Procyanidin dimer A2American cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)American cranberryFruit, Berries PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidAppleFruit, Pomes PublicationsShow
Coumaric acid (p-)AppleFruit, Pomes PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
5-O-Caffeoylquinic acidApple ciderBeverages, Alcoholic PublicationsShow
Coumaric acid (p-)Apple ciderBeverages, Alcoholic PublicationsShow
5-O-Caffeoylquinic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Coumaric acid (p-)Apple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
5-O-Caffeoylquinic acidApricotFruit, Drupes PublicationsShow
Coumaric acid (p-)BeerBeverages, Alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
5-O-Caffeoylquinic acidBlackberryFruit, Berries PublicationsShow
Coumaric acid (p-)BlackberryFruit, Berries PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBlackcurrantFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBroccoliVegetables, Cabbages PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
5-O-Caffeoylquinic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
5-O-Caffeoylquinic acidCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
5-O-Caffeoylquinic acidCiderBeverages, Alcoholic PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
5-O-Caffeoylquinic acidCoffeeCoffee and coffee products PublicationsShow
Coumaric acid (p-)CoffeeCoffee and coffee products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
5-O-Caffeoylquinic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
5-O-Caffeoylquinic acidEuropean cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)European cranberryFruit, Berries PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidEuropean plumFruit, Drupes PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidGlobe artichokeVegetables, Other vegetables PublicationsShow
Caftaric acidGrapeFruit, Berries PublicationsShow
Caftaric acidGrape juiceBeverages, Non-alcoholic PublicationsShow
Caftaric acidGrape wineBeverages, Alcoholic PublicationsShow
5-O-Caffeoylquinic acidGreen teaTeas and herbal teas PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
Caftaric acidLettuceVegetables, Leaf vegetables PublicationsShow
5-O-Caffeoylquinic acidLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
Procyanidin dimer A2LingonberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
5-O-Caffeoylquinic acidOlive, blackFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, greenFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
Coumaric acid (p-)Orange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
5-O-Caffeoylquinic acidPeachFruit, Drupes PublicationsShow
Coumaric acid (p-)PeanutNuts PublicationsShow
5-O-Caffeoylquinic acidPearFruit, Pomes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
5-O-Caffeoylquinic acidPotatoVegetables, Tubers PublicationsShow
Caftaric acidRed wineBeverages, Alcoholic PublicationsShow
5-O-Caffeoylquinic acidRoasted coffeeCoffee and coffee products PublicationsShow
Caftaric acidSpinachVegetables, Leaf vegetables PublicationsShow
5-O-Caffeoylquinic acidStrawberryFruit, Berries PublicationsShow
Coumaric acid (p-)StrawberryFruit, Berries PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidSweet cherryFruit, Drupes PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)TomatoVegetables, Fruit vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)Wheat breadCereals and cereal products PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Procyanidin dimer A2 Benzoic acidin vitro (human)Not AvailableC7H6O2122.036779433 Publications
Caftaric acid Benzoic acidNot AvailableNot AvailableC7H6O2122.036779433
5-O-Caffeoylquinic acid Benzoic acidNot AvailableNot AvailableC7H6O2122.036779433
Coumaric acid (p-) Benzoic acidhumanurineC7H6O2122.036779433
Quercetin Benzoic acidhumanplasma, urineC7H6O2122.036779433 Publications
Caffeic acid Benzoic acidhumanNot AvailableC7H6O2122.036779433 Publications
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