PhytoHub: Showing entry for 3'-O-Methyl-epicatechin

3'-O-Methyl-epicatechin

Identification

PhytoHub ID

PHUB001747

Name

3'-O-Methyl-epicatechin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

304.2946

Monoisotopic Mass

304.094688244

Chemical Formula

C₁₆H₁₆O₆

IUPAC Name

symplocosidin

InChI Key

NJHJXXLBWQXMRO-CZUORRHYSA-N

InChI Identifier

InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1

SMILES

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

Structure

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

Calculated Properties

Solubility (ALOGPS): 3.25e-01 g/l
LogS (ALOGPS): -2.97
LogP (ALOGPS): 1.30
Hydrogen Acceptors: 6
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 99.38000000000001
Refractivity: 78.482
Polarizability: 30.37170429077257
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.2899991857638273
pKa (strongest acidic): 9.307243628972142

Freeweb

Chemaxon powered

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	Formula	Monoisotopic mass
	(-)-Epicatechin		3'-O-Methyl-epicatechin	rat	urine	C₁₆H₁₆O₆	304.094688244	Publications