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Table 2 Each compound entry contains averagely 24 data fields

From: TMDB: A literature-curated database for small molecular compounds found from tea

TMDB ID TMDB00001
CAS RN 989-51-5
Entry name 3-O-(3,4,5-Trihydroxybenzoyl) 3,3′,4′,5,5′,7-Hexahydroxyflavan
Synonym(s) 3-O-Galloylepigallocatechin. Teatannin II. Epigallocatechin 3-gallate. EGCG
System name (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
2D structure  
Formula C22H18O11
Mol weight 458.37172
Compound classification Catechins, Flavonoids
Tea taxonomy Green tea, Black tea, Oolong tea, Dark tea
Latin name Camellia sinensis
Chemists Bao Guanhu, Zhu Yunfei
Initial amount 1 g
Bioactivities Shows anti-HIV activity. Tumour promotion inhibitor, putative cancer chemopreventive agent, affects tumour cell adhesion and invasion. Implicated in occup. asthma in green tea factories. Inhibits metalloproteinases
References J. Chromatogr. A 2005,1083, 223–228; Phytochemistry 2006, 67, 1849–1855; Magn. Reson. Chem. 1996, 34, 887–890. (occur, nmr, ms)
Publication year(s) 1996. 2005. 2006
1H NMR data 2.71,2.92,4.86,5.42,5.87,6.42,6.86
1H NMR spectrum  
13C NMR data 25.9,68.9,77.5,94.7,95.4,98.3,105.7,109.1,120.3,129.5,132.5,138.4,144.9,145.3,155.8,156.4,156.4,166.4
13C NMR spectrum  
MS data  
MS/MS data  
Pathways Flavonoid
KEGG map map00941
HMDB ID HMDB03153
Pubmed ID CID 65064