PhytoHub: Showing entry for 4'-Hydroxyphenylacetic acid

4'-Hydroxyphenylacetic acid

Identification

PhytoHub ID

PHUB000543

Name

4'-Hydroxyphenylacetic acid

Systematic Name

4'-Hydroxyphenylacetic acid

Synonyms

(4-Hydroxyphenyl)acetic acid
2-(4'-Hydroxyphenyl)acetic acid
4-Hydroxyphenylacetic acid
4-hydroxyphenylethanoic acid

CAS Number

156-38-7

Average Mass

152.149

Monoisotopic Mass

152.047344118

Chemical Formula

C₈H₈O₃

IUPAC Name

2-(4-hydroxyphenyl)acetic acid

InChI Key

XQXPVVBIMDBYFF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

SMILES

OC(=O)CC1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.12e+00 g/l
LogS (ALOGPS): -1.33
LogP (ALOGPS): 0.93
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 57.53
Refractivity: 39.3465
Polarizability: 14.826780263933822
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.958556388425476
pKa (strongest acidic): 3.9984367127077793
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 18101
mzCloud: 238
PeakForestCompound: 000422

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Phenolic acids subclass not specified

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(+)-Catechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Hydroxytyrosol	Polyphenols	Miscellaneous polyphenols	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: 1-hydroxy-2-unsubstituted benzenoids
Direct Parent Name: 1-hydroxy-2-unsubstituted benzenoids
Alternative Parent Names: ["Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["monocarboxylic acid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "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-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum
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	GC-EI-TOF	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum

Showing 1 to 10 of 68 entries

Food Sources

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	Name	Group
	Olive, black	Fruit, Drupes	Publications	Show
	Olive, green	Fruit, Drupes	Publications	Show

Showing 1 to 2 of 2 entries

Food Sources of its Food Phytochemical(s)

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Food Phytochemical	Food Source	Food Source Group
(+)-Catechin	Apple	Fruit, Pomes	Publications	Show
(+)-Catechin	Apple cider	Beverages, Alcoholic	Publications	Show
(+)-Catechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(+)-Catechin	Apricot	Fruit, Drupes	Publications	Show
(+)-Catechin	Banana	Fruit, Tropical fruits	Publications	Show
(+)-Catechin	Beer	Beverages, Alcoholic	Publications	Show
(+)-Catechin	Black tea	Teas and herbal teas	Publications	Show
(+)-Catechin	Blackberry	Fruit, Berries	Publications	Show
(+)-Catechin	Broad bean	Pulses and beans	Publications	Show
(+)-Catechin	Chocolate	Cocoa and cocoa products	Publications	Show

Showing 1 to 10 of 99 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
(+)-Catechin	4'-Hydroxyphenylacetic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
(-)-Epicatechin	4'-Hydroxyphenylacetic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Black tea Flavan-3-ols	4'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	Detailed Intervention Studies	Publications
Caffeic acid	4'-Hydroxyphenylacetic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Cyanidin 3-O-glucoside	4'-Hydroxyphenylacetic acid	human	feces, urine	Not Available	Not Available	Not Available	Not Available		Publications
Green tea Flavan-3-ols	4'-Hydroxyphenylacetic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	Detailed Intervention Studies
Hydroxytyrosol	4'-Hydroxyphenylacetic acid	human	plasma	gut microbiota metabolite	Not Available	5-20µmol/L	Not Available	Detailed Intervention Studies	Publications
Orange flavanones	4'-Hydroxyphenylacetic acid	human	plasma, urine, urine (major)	gut microbiota metabolite	5h-8h	50-200 nmol/L	10-30%	Detailed Intervention Studies	Publications
Procyanidin dimer A2	4'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Quercetin	4'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications

Showing 1 to 10 of 10 entries

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
No data available in table

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Showing entry for 4'-Hydroxyphenylacetic acid

Identification

Structure for 4'-Hydroxyphenylacetic 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