PhytoHub: Showing entry for Benzoic acid

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 Phytochemical	Family	Class	Sub-class
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Caftaric acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
5-O-Caffeoylquinic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Coumaric acid (p-)	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show 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

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Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	EI-B	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	View Spectrum

Showing 1 to 10 of 57 entries

Food Sources

	Name	Group
	American cranberry	Fruit, Berries	Publications	Show

Food Sources of its Food Phytochemical(s)

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Food Phytochemical	Food Source	Food Source Group
5-O-Caffeoylquinic acid	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple cider	Beverages, Alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apricot	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackcurrant	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blueberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Broccoli	Vegetables, Cabbages	Publications	Show
5-O-Caffeoylquinic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show

Showing 1 to 10 of 88 entries

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

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Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion
5-O-Caffeoylquinic acid	Benzoic acid	Not Available	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available
Caffeic acid	Benzoic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	Publications
Caftaric acid	Benzoic acid	Not Available	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available
Coumaric acid (p-)	Benzoic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available
Procyanidin dimer A2	Benzoic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	Publications
Quercetin	Benzoic acid	human	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	Publications

Showing 1 to 6 of 6 entries

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
No data available in table

Back

Showing entry for Benzoic acid

Identification

Structure for Benzoic acid

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism