PhytoHub: Showing entry for 3'-Methyl-epicatechin-7-O-glucuronide

3'-Methyl-epicatechin-7-O-glucuronide

Identification

PhytoHub ID

PHUB001896

Name

3'-Methyl-epicatechin-7-O-glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

480.422

Monoisotopic Mass

480.126776213

Chemical Formula

C₂₂H₂₄O₁₂

IUPAC Name

5-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid

InChI Key

PBTOUVHCJWATSX-AAXFYDBHSA-N

InChI Identifier

InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)18-13(25)7-10-12(24)5-9(6-14(10)33-18)32-20-17(27)16(26)19(21(28)29)34-22(20)30/h2-6,13,16-20,22-27,30H,7H2,1H3,(H,28,29)/t13-,16?,17?,18-,19?,20?,22?/m1/s1

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1C(O)OC(C(O)C1O)C(O)=O)=C2

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 2.12e+00 g/l
LogS (ALOGPS): -2.35
LogP (ALOGPS): 0.26
Hydrogen Acceptors: 12
Hydrogen Donors: 7
Rotatable Bond Count: 5
Polar Surface Area: 195.59999999999997
Refractivity: 110.4938
Polarizability: 46.63209114115405
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.291312165394208
pKa (strongest acidic): 2.8059738833766477

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'-Methyl-epicatechin-7-O-glucuronide	human	Not Available	C₂₂H₂₄O₁₂	480.126776213	Publications

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Showing entry for 3'-Methyl-epicatechin-7-O-glucuronide