input word = C00054781

Metabolite InformationStructural formula
Name Congmunoside XI
Formula C59H94O28
Mw 1250.59316242
CAS RN 344911-91-7
C_ID C00054781
InChIKey WJMVZSDPGGYGNZ-ZWFYINFASA-N
InChICode InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-78-48-40(71)36(67)32(63)25(19-60)79-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)33(64)26(20-61)80-50)45(46(86-52)47(75)76)85-49-39(70)34(65)27(21-62)81-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)/t24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m0/s1
SMILES C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@@H]4O[C@H](C(O)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](CO)O5)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC=C7[C@]8([H])CC(C)(C)CC[C@]8(C(O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)O9)=O)CC[C@]72C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia elata Ref.
zoom in