PhytoHub: Showing entry for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Identification

PhytoHub ID

PHUB001753

Name

3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

261.22

Monoisotopic Mass

261.007447384

Chemical Formula

C₉H₉O₇S

IUPAC Name

5-(2-carboxyethyl)-2-hydroxyphenyl sulfate

InChI Key

MIMULQQHBAZGER-UHFFFAOYSA-M

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)/p-1

SMILES

OC(=O)CCC1=CC=C(O)C(OS([O-])(=O)=O)=C1

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 3.21e+00 g/l
LogS (ALOGPS): -1.94
LogP (ALOGPS): 0.70
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 123.96
Refractivity: 54.798500000000004
Polarizability: 22.659426220132644
Formal Charge: -1
Physiological Charge: -2
pKa (strongest basic): -4.413439904857456
pKa (strongest acidic): -2.2315730809219554

Freeweb

Chemaxon powered

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavanols	Show Precursor

Spectra

No spectra information available

Food Sources

	Precursor	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	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	Cocoa	Cocoa and cocoa products		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

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	(-)-Epicatechin		3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate	rat	urine	C₉H₉O₇S	261.007447384	Publications