PhytoHub: Showing entry for 3'-O-Methyl-(-)-epicatechin 5-O-sulfate

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

Identification

PhytoHub ID

PHUB001050

Name

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

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

InChI Key

ZFUHNDPCTCXKQO-MLGOLLRUSA-N

InChI Identifier

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

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(OS(O)(=O)=O)=CC(O)=C2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Calculated Properties

Solubility (ALOGPS): 1.03e+00 g/l
LogS (ALOGPS): -2.57
LogP (ALOGPS): 0.06
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 142.75
Refractivity: 88.4738
Polarizability: 35.99280051941205
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.309757806892124
pKa (strongest acidic): -2.299819315024025

Freeweb

Chemaxon powered

External Links

PubChem: 71579207

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