input word = C00009094

Metabolite InformationStructural formula
Name Catechin-(4alpha->8)-epicatechin-(4beta->8)-epicatechin
Formula C45H38O18
Mw 866.20581441
CAS RN 109430-55-9
C_ID C00009094 ,
InChIKey MOJZMWJRUKIQGL-VDHBOMTRNA-N
InChICode InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40+,41-,42+,43+/m0/s1
SMILES c12c([C@H]([C@@H]([C@H](O1)c1ccc(c(c1)O)O)O)c1c3c([C@H]([C@H]([C@H](O3)c3ccc(c(c3)O)O)O)c3c4c(C[C@@H]([C@@H](O4)c4ccc(c(c4)O)O)O)c(cc3O)O)c(cc1O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBetulaceaeBetula spp. Ref.
PlantaeSalicaceaeSalix spp. Ref.
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