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(-) -Gallocatechin gallate

CAT: 0127-BUP05985-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05985-01Size:5 mg
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CAS Number
4233-96-9
Synonyms
(-) -gallocatechin-3-O-gallate, Gallocatechin gallate, (-) -Gallocatechol gallate
Purity
=98%
Smiles
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1

Chemical Information

(-)-Gallocatechin gallate

(-)-gallocatechin gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of ()-gallocatechin. A natural product found in found in green tea. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antineoplastic agent, a plant metabolite and a human xenobiotic 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 Number4233-96-9
PubChem CID199472
IUPAC Name[(2S,3R)-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+/m1/s1
InChIKey
WMBWREPUVVBILR-NQIIRXRSSA-N
Chemical Structure
2D Structure
2D structure of (-)-Gallocatechin gallate
CAS: 4233-96-9
CID: 199472
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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