PhytoHub: Showing entry for 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate

5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate

Identification

PhytoHub ID

PHUB001750

Name

5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

289.28

Monoisotopic Mass

289.038747513

Chemical Formula

C₁₁H₁₃O₇S

IUPAC Name

3-(4-carboxy-2-hydroxybutyl)phenyl sulfate

InChI Key

DMBFBGLRQKIWGT-UHFFFAOYNA-M

InChI Identifier

InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/p-1

SMILES

OC(CCC(O)=O)CC1=CC=CC(OS([O-])(=O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.43e+00 g/l
LogS (ALOGPS): -2.33
LogP (ALOGPS): 0.43
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 7
Polar Surface Area: 123.96000000000001
Refractivity: 63.6891
Polarizability: 26.55186272230522
Formal Charge: -1
Physiological Charge: -2
pKa (strongest basic): -2.7537311905121236
pKa (strongest acidic): -1.826559620626747
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

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	Origin	Formula	Monoisotopic mass
	(-)-Epicatechin		5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate	rat	urine	gut microbiota metabolite	C₁₁H₁₃O₇S	289.038747513	Publications