PhytoHub: Showing entry for 3-(3'-Hydroxyphenyl)hydracrylic acid

3-(3'-Hydroxyphenyl)hydracrylic acid

Identification

PhytoHub ID

PHUB001331

Name

3-(3'-Hydroxyphenyl)hydracrylic acid

Systematic Name

(R/S)-3-hydroxy-3-(3'-hydroxyphenyl)propanoic acid

Synonyms

3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
3-(3-hydroxyphenyl)hydracrylic acid
3-(3'-hydroxyphenyl)-3-hydroxypropionic acid
3-(3'-hydroxyphenyl)hydracrylic acid
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
3-hydroxy-3-(3-hydroxyphenyl)propionic acid
3-hydroxy-3-(3'-hydroxyphenyl)propionic acid
m-Hydroxyphenylhydracrylic acid
β-m-Hydroxyphenylhydracrylic acid
β,m-dihydroxyphenylpropionic acid

CAS Number

3247-75-4

Average Mass

182.175

Monoisotopic Mass

182.057908802

Chemical Formula

C₉H₁₀O₄

IUPAC Name

3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

InChI Key

KHTAGVZHYUZYMF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.31e+00 g/l
LogS (ALOGPS): -1.46
LogP (ALOGPS): 0.68
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 77.76
Refractivity: 45.30900000000001
Polarizability: 17.728163531508706
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.1637676884793557
pKa (strongest acidic): 3.9429308279967894
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 86369
PubChem: 102959
MetaboLights: MTBLC86369
Phenol-Explorer: 959

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

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
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Orange flavanones	3-(3'-Hydroxyphenyl)hydracrylic acid	human	plasma, urine	gut microbiota metabolite	3h-5h	0.5-2µmol/L	5-10%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	3-(3'-Hydroxyphenyl)hydracrylic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications
(-)-Epicatechin	3-(3'-Hydroxyphenyl)hydracrylic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₉H₁₀O₄	182.057908802	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3-(3'-Hydroxyphenyl)hydracrylic acid