input word = C00051408

Metabolite InformationStructural formula
Name Macrostemonoside A
Formula C51H84O23
Mw 1064.54033899
CAS RN 143049-26-7
C_ID C00051408
InChIKey HMQLHCKDYUUVRG-DBGMEJHGNA-N
InChICode InChI=1S/C51H84O23/c1-20-7-12-51(65-19-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)66-45-41(64)38(61)42(31(18-55)70-45)71-48-44(73-47-40(63)37(60)34(57)29(16-53)68-47)43(35(58)30(17-54)69-48)72-46-39(62)36(59)33(56)28(15-52)67-46/h20-48,52-64H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,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-/m1/s1
SMILES C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium macrostemon Ref.
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