Catechin gallate

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Systematic / IUPAC Name: 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

ID: Reference21

Other Names: 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl-3,4,5-trihydroxybenzoate;
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate;
(-)-Catechin gallate

Formula: C22H18O10

Class: Endogenous Metabolites

Spectral Data

Catechin gallate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 73
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 1/15/2015 9:59:47 AM
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Identificators

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
InChI Key LSHVYAFMTMFKBA-UHFFFAOYSA-N
Canonical SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
CAS 130405402
Splash
Other Names 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl-3,4,5-trihydroxybenzoate;
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate;
(-)-Catechin gallate

In Other Databases

ChEMBL CHEMBL328085
PubChem 367141; 65056; 107905; 5276454; 6419835; 16758082; 44460390
Wikipedia Epicatechin gallate
ChemSpider 325907