input word = C00054784

Metabolite InformationStructural formula
Name Congmunoside XIV
Formula C57H92O23
Mw 1144.60293925
CAS RN 329969-14-4
C_ID C00054784
InChIKey ITUZCAGKIFGPEA-HRHXFEMOSA-N
InChICode InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49-,50+,54-,55+,56+,57-/m0/s1
SMILES C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@@H]4O[C@H](C(OCCCC)=O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)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)O9)=O)CC[C@]72C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia elata Ref.
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