precursor metabolite

Showing entry for Benzoic acid

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
Similar Structures

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 as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Procyanidin dimer A2PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Caftaric acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
5-O-Caffeoylquinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Coumaric acid (p-)PolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
QuercetinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Benzoic acids
Alternative Parent Names
["Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
External Descriptor Annotations
["benzoic acids"]
Substituent Names
["Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-7positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-7MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU QP-1000EXpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=GCMS-2010 Plus, ShimadzupositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (HITACHI RMU-7)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6E)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-7M)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI M-80B)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailableNegative10VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailableNegative20VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailableNegative30VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailableNegative40VView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemsnegativeVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemsnegativeVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemsnegativeVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemsnegativeVView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative45VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative75VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative60VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative30VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
QuercetinAcerolaFruit, Tropical fruits PublicationsShow
Procyanidin dimer A2American cranberryFruit, Berries PublicationsShow
Coumaric acid (p-)American cranberryFruit, Berries PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
QuercetinAngelicaHerbs and Spices 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
Caffeic acidBeerBeverages, 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 acidMateTeas and herbal teas PublicationsShow
Caffeic acidMateTeas and herbal teas 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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Procyanidin dimer A2 Benzoic acidin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433 Publications
Caftaric acid Benzoic acidNot AvailableNot Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433
5-O-Caffeoylquinic acid Benzoic acidNot AvailableNot Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433
Coumaric acid (p-) Benzoic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433
Quercetin Benzoic acidhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433 Publications
Caffeic acid Benzoic acidhumanNot Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O2122.036779433 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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