PhytoHub: Showing entry for 4'-O-Methyl-(-)-epicatechin 7-O-sulfate

4'-O-Methyl-(-)-epicatechin 7-O-sulfate

Identification

PhytoHub ID

PHUB001055

Name

4'-O-Methyl-(-)-epicatechin 7-O-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

384.36

Monoisotopic Mass

384.051503269

Chemical Formula

C₁₆H₁₆O₉S

IUPAC Name

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

InChI Key

NCEYJABYRYYGNC-CZUORRHYSA-N

InChI Identifier

InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1

SMILES

COC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OS(O)(=O)=O)=C2

Structure

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

Calculated Properties

Solubility (ALOGPS): 9.43e-01 g/l
LogS (ALOGPS): -2.61
LogP (ALOGPS): 0.11
Hydrogen Acceptors: 8
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 142.75
Refractivity: 88.47379999999997
Polarizability: 36.36315749820375
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.304320392805675
pKa (strongest acidic): -2.301164163197444

Freeweb

Chemaxon powered

External Links

PubChem: 71579292

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 7-O-sulfate	human	plasma (major), urine (major)	C₁₆H₁₆O₉S	384.051503269	Publications