PhytoHub: Showing entry for (-)-Epicatechin 4'-O-glucuronide

(-)-Epicatechin 4'-O-glucuronide

Identification

PhytoHub ID

PHUB001031

Name

(-)-Epicatechin 4'-O-glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

466.395

Monoisotopic Mass

466.111126148

Chemical Formula

C₂₁H₂₂O₁₂

IUPAC Name

3,4,6-trihydroxy-5-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

InChI Key

GFUPHJXKJATOLT-PYPAOAIXSA-N

InChI Identifier

InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)17(32-14(9)5-8)7-1-2-13(11(24)3-7)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,12,15-19,21-27,30H,6H2,(H,28,29)/t12-,15?,16?,17-,18?,19?,21?/m1/s1

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 2.56e+00 g/l
LogS (ALOGPS): -2.26
LogP (ALOGPS): 0.06
Hydrogen Acceptors: 12
Hydrogen Donors: 8
Rotatable Bond Count: 4
Polar Surface Area: 206.59999999999997
Refractivity: 106.0115
Polarizability: 44.26322303828425
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6988265380176895
pKa (strongest acidic): 3.0447507995959477

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		(-)-Epicatechin 4'-O-glucuronide	human	plasma, urine (minor)	C₂₁H₂₂O₁₂	466.111126148	Publications

Back

Showing entry for (-)-Epicatechin 4'-O-glucuronide