input word = C00054995

Metabolite InformationStructural formula
Name Betavulgaroside VI
Formula C47H72O21
Mw 972.45660937
CAS RN 178535-50-7
C_ID C00054995
InChIKey RUORMQGDEFZFBR-YTSKFGRQSA-N
InChICode InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-40,48-49,52-57H,8-20H2,1-6H3,(H,50,51)(H,58,59)(H,60,61)/t22-,23+,24+,25+,26-,28+,29-,30+,31-,32+,33+,34-,35-,38-,39-,40+,43-,44-,45+,46+,47-/m0/s1
SMILES CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@H](OCC(=O)O)[C@H](O)C(=O)O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllalesBeta vulgaris Ref.
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