input word = C00008869

Metabolite InformationStructural formula
Name Epicatechin 3-O-(3-O-methylgallate)
Formula C23H20O10
Mw 456.10564686
CAS RN 83104-86-3
C_ID C00008869 ,
InChIKey XGTBMCGGGJLOPS-MGRUGCKGNA-N
InChICode InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
SMILES c1(cc(c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(c(c(c1)OC)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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OrganismCamellia sinensis
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 355,Flavans and proanthocyanidins

Saijo,Agric.Biol.Chem.,46,(1982),1969

Nonaka,Chem.Pharm.Bull.,31,(1983),3906