input word = C00009216

Metabolite InformationStructural formula
Name 3-O-Galloyl-ent-epicatechin-(4alpha->8)-ent-epicatechin-3-O-gallate
Formula C44H34O20
Mw 882.16434353
CAS RN 166020-15-1
C_ID C00009216 ,
InChIKey KTLUHRSHFRODPS-CHSIXOLZNA-N
InChICode InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39+,40-,42-/m0/s1
SMILES [C@@H]1([C@@H]([C@@H](Oc2c1c(cc(c2)O)O)c1ccc(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1c(cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(c(c(c1)O)O)O)c1cc(c(cc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMalpighiaceaeByrsonima crassifolia Ref.
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