PhytoHub: Showing entry for 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate

5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate

Identification

PhytoHub ID

PHUB001755

Name

5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

287.26

Monoisotopic Mass

287.023097448

Chemical Formula

C₁₁H₁₁O₇S

IUPAC Name

2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl sulfate

InChI Key

YAXFVDUJDAQPTJ-SVGMAFHSNA-M

InChI Identifier

InChI=1/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/s2

SMILES

OC1=CC=C(C[[email protected]]2CCC(=O)O2)C=C1OS([O-])(=O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.32e+00 g/l
LogS (ALOGPS): -2.37
LogP (ALOGPS): 0.79
Hydrogen Acceptors: 5
Hydrogen Donors: 1
Rotatable Bond Count: 4
Polar Surface Area: 112.96000000000001
Refractivity: 62.17780000000001
Polarizability: 25.396512512041117
Formal Charge: -1
Physiological Charge: -1
pKa (strongest basic): -4.413491424833225
pKa (strongest acidic): -2.1298547235396534
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
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-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate	rat	urine	gut microbiota metabolite	C₁₁H₁₁O₇S	287.023097448	Publications