PhytoHub: Showing entry for 4-Hydroxybenzoic acid -3-sulfate

4-Hydroxybenzoic acid -3-sulfate

Identification

PhytoHub ID

PHUB001752

Name

4-Hydroxybenzoic acid -3-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

233.17

Monoisotopic Mass

232.976147255

Chemical Formula

C₇H₅O₇S

IUPAC Name

5-carboxy-2-hydroxyphenyl sulfate

InChI Key

GSFKEOSQCKWCLH-UHFFFAOYSA-M

InChI Identifier

InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/p-1

SMILES

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

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 1.04e+01 g/l
LogS (ALOGPS): -1.38
LogP (ALOGPS): 0.50
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 123.96000000000001
Refractivity: 46.146100000000004
Polarizability: 18.741498759510613
Formal Charge: -1
Physiological Charge: -2
pKa (strongest basic): -4.517435120762646
pKa (strongest acidic): -2.69575942997587

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		4-Hydroxybenzoic acid -3-sulfate	rat	urine	C₇H₅O₇S	232.976147255	Publications