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

5-(Phenyl)-gamma-valerolactone-3'-sulfate

Identification

PhytoHub ID

PHUB001751

Name

5-(Phenyl)-gamma-valerolactone-3'-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

271.26

Monoisotopic Mass

271.028182828

Chemical Formula

C₁₁H₁₁O₆S

IUPAC Name

3-[(5-oxooxolan-2-yl)methyl]phenyl sulfate

InChI Key

DPRDYFJWDRNYAZ-UHFFFAOYNA-M

InChI Identifier

InChI=1/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1

SMILES

[O-]S(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.66e-01 g/l
LogS (ALOGPS): -2.79
LogP (ALOGPS): 0.83
Hydrogen Acceptors: 4
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 92.72999999999999
Refractivity: 60.196900000000014
Polarizability: 24.77917095779143
Formal Charge: -1
Physiological Charge: -1
pKa (strongest basic): -7.043280594324714
pKa (strongest acidic): -1.9812497991221525
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-(Phenyl)-gamma-valerolactone-3'-sulfate	rat	urine	gut microbiota metabolite	C₁₁H₁₁O₆S	271.028182828	Publications