input word = C00052830

Metabolite InformationStructural formula
Name Asparanin B9
Formula C50H84O23
Mw 1052.54033899
CAS RN 1685285-89-5
C_ID C00052830
InChIKey DDXVXFNRUFIZRY-FCQLNSMNSA-N
InChICode InChI=1S/C50H84O23/c1-19(65-44-40(62)36(58)33(55)28(16-51)68-44)8-13-50(64)20(2)31-27(73-50)15-26-24-7-6-22-14-23(9-11-48(22,4)25(24)10-12-49(26,31)5)67-46-41(63)38(60)42(30(18-53)70-46)71-47-43(37(59)34(56)29(17-52)69-47)72-45-39(61)35(57)32(54)21(3)66-45/h19-47,51-64H,6-18H2,1-5H3/t19-,20+,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-/m1/s1
SMILES O[C@@H]([C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4C[C@](CC[C@]5([H])[C@]6([H])CC[C@@]7(C)[C@@]5([H])C[C@@]8([H])[C@]7([H])[C@H](C)[C@](CC[C@@H](C)O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)(O)O8)([H])[C@]6(C)CC4)O[C@@H]3CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus racemosus Ref.
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