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 CC1(C)CCC2[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](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
PlantaeFabaceaeMedicago sativa Ref.
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