precursor metabolite

Showing entry for Benzoic acid

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
MOLSDFPDBSMILESInChI

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

NameGroup
American cranberryFruit, Berries PublicationsShow
PrecursorFood SourceFood Source Group
Coumaric acid (p-)American cranberryFruit, Berries PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
Chlorogenic acidAppleFruit, Pomes PublicationsShow
Coumaric acid (p-)AppleFruit, Pomes PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
Chlorogenic acidApple ciderBeverages, Alcoholic PublicationsShow
Coumaric acid (p-)Apple ciderBeverages, Alcoholic PublicationsShow
Chlorogenic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Coumaric acid (p-)Apple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
Chlorogenic acidApricotFruit, Drupes PublicationsShow
Coumaric acid (p-)BeerBeverages, Alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
Chlorogenic acidBlackberryFruit, Berries PublicationsShow
Coumaric acid (p-)BlackberryFruit, Berries PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
Chlorogenic acidBlueberryFruit, Berries PublicationsShow
Chlorogenic acidBroccoliVegetables, Cabbages PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
Chlorogenic acidCarrotVegetables, Root vegetables PublicationsShow
Chlorogenic acidCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
Chlorogenic acidCiderBeverages, Alcoholic PublicationsShow
Chlorogenic acidCoffeeCoffee and coffee products PublicationsShow
Coumaric acid (p-)CoffeeCoffee and coffee products PublicationsShow
Chlorogenic acidEuropean cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)European cranberryFruit, Berries PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
Chlorogenic acidEuropean plumFruit, Drupes PublicationsShow
Caftaric acidGrapeFruit, Berries PublicationsShow
Caftaric acidGrape wineBeverages, Alcoholic PublicationsShow
Chlorogenic acidGreen teaTeas and herbal teas PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
Caftaric acidLettuceVegetables, Leaf vegetables PublicationsShow
Chlorogenic acidLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
Chlorogenic acidOlive, blackFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, blackFruit, Drupes PublicationsShow
Coumaric acid (p-)Olive, greenFruit, Drupes PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
Coumaric acid (p-)Orange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
Chlorogenic acidPeachFruit, Drupes PublicationsShow
Chlorogenic acidPearFruit, Pomes PublicationsShow
Chlorogenic acidPotatoVegetables, Tubers PublicationsShow
Chlorogenic acidRoasted coffeeCoffee and coffee products PublicationsShow
Caftaric acidSpinachVegetables, Leaf vegetables PublicationsShow
Chlorogenic acidStrawberryFruit, Berries PublicationsShow
Coumaric acid (p-)StrawberryFruit, Berries PublicationsShow
Chlorogenic acidSweet cherryFruit, Drupes PublicationsShow
Chlorogenic acidTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)TomatoVegetables, Fruit vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow
Coumaric acid (p-)Wheat breadCereals and cereal products PublicationsShow

Metabolism

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