input word = C00056417

Metabolite InformationStructural formula
Name Medicoside I
Formula C52H84O22
Mw 1060.54542437
CAS RN 107241-23-6
C_ID C00056417
InChIKey FHQGZRLCCGQYRQ-XUQQJJBASA-N
InChICode InChI=1S/C52H84O22/c1-48(2)12-9-22-23(15-48)25-7-8-31-49(3)13-11-32(50(4,21-55)30(49)10-14-51(31,5)52(25,6)16-24(22)43(66)74-45-40(65)37(62)35(60)28(17-53)69-45)71-46-41(34(59)27(57)20-68-46)73-47-42(38(63)36(61)29(18-54)70-47)72-44-39(64)33(58)26(56)19-67-44/h7,22-24,26-42,44-47,53-65H,8-21H2,1-6H3/t22?,23-,24+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,44+,45+,46+,47+,49+,50+,51-,52-/m1/s1
SMILES OC[C@@](C)([C@@]([H])([C@@]1(CC2)C)CC[C@@]3([C@@]1(CC=C4[C@]3(C[C@@H](C5[C@]4(CC(C)(CC5)C)[H])C(O[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)=O)C)[H])C)[C@H]2O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9OC[C@@H]([C@@H]([C@H]9O)O)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeMedicago sativa Ref.
zoom in