PhytoHub: Showing entry for 3'-Hydroxyphenylacetic acid

3'-Hydroxyphenylacetic acid

Identification

PhytoHub ID

PHUB001048

Name

3'-Hydroxyphenylacetic acid

Systematic Name

3'-Hydroxyphenylacetic acid

Synonyms

(3-Hydroxyphenyl)acetic acid
3-Hydroxyphenylacetic acid
3-hydroxyphenylethanoic acid

CAS Number

621-37-4

Average Mass

152.149

Monoisotopic Mass

152.047344118

Chemical Formula

C₈H₈O₃

IUPAC Name

2-(3-hydroxyphenyl)acetic acid

InChI Key

FVMDYYGIDFPZAX-UHFFFAOYSA-N

InChI Identifier

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

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.98e+00 g/l
LogS (ALOGPS): -1.34
LogP (ALOGPS): 0.93
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 57.53
Refractivity: 39.3465
Polarizability: 14.772707021097805
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.965684195856605
pKa (strongest acidic): 3.9988857987295043
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer B2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Rutin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: 1-hydroxy-4-unsubstituted benzenoids
Direct Parent Name: 1-hydroxy-4-unsubstituted benzenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "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", "1-hydroxy-4-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-MS	Not Available	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	GC-MS	Not Available	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	View Spectrum
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum
LC-MS/MS	Not Available	negative	Not Available	View Spectrum

Showing 1 to 10 of 51 entries

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

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Food Phytochemical	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	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
(-)-Epicatechin	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Black tea Flavan-3-ols	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	Detailed Intervention Studies	Publications
Caffeic acid	3'-Hydroxyphenylacetic acid	human	Not Available	host metabolism	Not Available	Not Available	Not Available		Publications
Cocoa Flavan-3-ols	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	1-5%	Detailed Intervention Studies	Publications
Orange flavanones	3'-Hydroxyphenylacetic acid	human	plasma, urine	gut microbiota metabolite	3h-5h	20-50 nmol/L	1-5%	Detailed Intervention Studies	Publications
Procyanidin dimer A2	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Procyanidin dimer B2	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Quercetin	3'-Hydroxyphenylacetic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available		Publications
Rutin	3'-Hydroxyphenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%		Publications

Showing 1 to 9 of 9 entries

Inter-Individual Variations in Metabolism

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	Food Phytochemical		Metabolite	Effect	Value
	Cocoa Flavan-3-ols		3'-Hydroxyphenylacetic acid	Microbiota	Effect, clusters	Publications

Showing 1 to 1 of 1 entries

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Showing entry for 3'-Hydroxyphenylacetic acid

Identification

Structure for 3'-Hydroxyphenylacetic acid

Calculated Properties

External Links

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