input word = C00054780

Metabolite InformationStructural formula
Name Congmunoside X
Formula C60H98O28
Mw 1266.62446255
CAS RN 344911-90-6
C_ID C00054780
InChIKey WMSZDXQCLFUBAQ-FJNJJAFCSA-N
InChICode InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3/t25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,57-,58+,59+,60-/m0/s1
SMILES C[C@@]12CC[C@@]3(C(O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)=O)CCC(C)(C)C[C@@]3([H])C1=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)C(C)(C)[C@]6([H])CC[C@]52C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia elata Ref.
zoom in