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(-) Epicatechin gallate

CAT: 0024-sc-204739Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204739Size:1 mg
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CAS Number
1257-08-5

Chemical Information

Epicatechin Gallate

(-)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a polyphenol and a gallate ester. It is functionally related to a gallic acid and a (-)-epicatechin.

CAS Number1257-08-5
PubChem CID107905
IUPAC Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC22H18O10
Molecular Weight442.4
XLogP1.5
Topological Polar Surface Area177
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity649
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
InChIKey
LSHVYAFMTMFKBA-TZIWHRDSSA-N
Chemical Structure
2D Structure
2D structure of Epicatechin Gallate
CAS: 1257-08-5
CID: 107905
Formula: C22H18O10
MW: 442.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.4
XLogP31.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass442.08999677
Monoisotopic Mass442.08999677
Topological Polar Surface Area177 Ų
Heavy Atom Count32
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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