Identification

PhytoHub ID
PHUB000297
Name
Benzoic acid
Systematic Name
Not Available
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
11.97122123950103
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.07523327743486
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

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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