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(-)-Catechin Gallate

CAT: 0572-TRC-C217510-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C217510-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130405-40-2
Synonyms
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester; Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-; (-)-Catechin 3-O-gallate; (-)-Catechin 3-gallate; (-)-Catechin gallate
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4ccc(O)c(O)c4
Molecular Formula
C22 H18 O10
Molecular Weight
442.37
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
Additionnal Information
IUPAC name: [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(-)-Catechin gallate

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

CAS Number130405-40-2
PubChem CID6419835
IUPAC Name[(2S,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-CTNGQTDRSA-N
Chemical Structure
2D Structure
2D structure of (-)-Catechin gallate
CAS: 130405-40-2
CID: 6419835
Formula: C22H18O10
MW: 442.4
Interactive 3D Structure
Loading 3D structure...
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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