PhytoHub: Showing entry for (-)-Epicatechin 3'-O-sulfate

(-)-Epicatechin 3'-O-sulfate

Identification

PhytoHub ID

PHUB001030

Name

(-)-Epicatechin 3'-O-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

370.33

Monoisotopic Mass

370.035853205

Chemical Formula

C₁₅H₁₄O₉S

IUPAC Name

{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

InChI Key

VBSMBNMUYITMLB-IUODEOHRSA-N

InChI Identifier

InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1

SMILES

O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(OS(O)(=O)=O)=C(O)C=C1

Structure

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

Calculated Properties

Solubility (ALOGPS): 1.38e+00 g/l
LogS (ALOGPS): -2.43
LogP (ALOGPS): 0.01
Hydrogen Acceptors: 8
Hydrogen Donors: 5
Rotatable Bond Count: 3
Polar Surface Area: 153.75
Refractivity: 83.99149999999997
Polarizability: 32.80873983627718
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.2940776371722995
pKa (strongest acidic): -2.331127408687398

Freeweb

Chemaxon powered

External Links

PubChem: 71260094

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 3'-O-sulfate	human	plasma (major), urine (major)	C₁₅H₁₄O₉S	370.035853205	Publications