PhytoHub: Showing entry for 4'-O-Methyl-(-)-epicatechin 5-O-sulfate

4'-O-Methyl-(-)-epicatechin 5-O-sulfate

Identification

PhytoHub ID

PHUB001054

Name

4'-O-Methyl-(-)-epicatechin 5-O-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

384.36

Monoisotopic Mass

384.051503269

Chemical Formula

C₁₆H₁₆O₉S

IUPAC Name

[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

InChI Key

JSNCQMRECHVQQQ-MLGOLLRUSA-N

InChI Identifier

InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1

SMILES

COC1=CC=C(C=C1O)[[email protected]]1OC2=C(C[[email protected]]1O)C(OS(O)(=O)=O)=CC(O)=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.08e+00 g/l
LogS (ALOGPS): -2.55
LogP (ALOGPS): 0.06
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 142.75
Refractivity: 88.4738
Polarizability: 36.13284220509685
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.30996982636746
pKa (strongest acidic): -2.2999790070462462
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 71579213

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'-O-Methyl-(-)-epicatechin 5-O-sulfate	human	plasma (minor), urine (minor)	C₁₆H₁₆O₉S	384.051503269	Publications