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(+) -Gallocatechin gallate

CAT: 0926-FG166941-01Size: 0.001 gDry Ice: NoHazardous: No
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CAT#:0926-FG166941-01Size:0.001 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5127-64-0
MDL Number
MFCD09752802
Smiles
C1[C@@H] ([C@H] (OC2=CC (=CC (=C21) O) O) C3=CC (=C (C (=C3) O) O) O) OC (=O) C4=CC (=C (C (=C4) O) O) O
Molecular Formula
C22H18O11
Molecular Weight
458.37 g/mol
Controlled
No

Chemical Information

Gallocatechin Gallate

(+)-gallocatechin gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-gallocatechin. It has a role as a plant metabolite. It is a catechin, a polyphenol and a gallate ester. It is functionally related to a gallic acid and a (+)-gallocatechin. It is an enantiomer of a (-)-gallocatechin gallate.

CAS Number5127-64-0
PubChem CID5276890
IUPAC Name[(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC22H18O11
Molecular Weight458.4
XLogP1.2
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity667
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
InChIKey
WMBWREPUVVBILR-GHTZIAJQSA-N
Chemical Structure
2D Structure
2D structure of Gallocatechin Gallate
CAS: 5127-64-0
CID: 5276890
Formula: C22H18O11
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP31.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass458.08491139
Monoisotopic Mass458.08491139
Topological Polar Surface Area197 Ų
Heavy Atom Count33
Formal Charge0
Complexity667
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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