input word = C00051409

Metabolite InformationStructural formula
Name Macrostemonoside B
Formula C57H96O29
Mw 1244.60372711
CAS RN 170739-17-0
C_ID C00051409
InChIKey XDAAGZSUPZBJED-BHAUJWOBNA-N
InChICode InChI=1S/C57H96O29/c1-21(20-76-50-43(71)39(67)35(63)29(15-58)78-50)7-12-57(75)22(2)34-28(86-57)14-27-25-6-5-23-13-24(8-10-55(23,3)26(25)9-11-56(27,34)4)77-51-46(74)42(70)47(33(19-62)82-51)83-54-49(85-53-45(73)41(69)37(65)31(17-60)80-53)48(38(66)32(18-61)81-54)84-52-44(72)40(68)36(64)30(16-59)79-52/h21-54,58-75H,5-20H2,1-4H3/t21-,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-,52+,53+,54+,55+,56+,57?/m1/s1
SMILES C[C@H](CCC1(O)O[C@H]2C[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]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium macrostemon Ref.
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