input word = C00052827

Metabolite InformationStructural formula
Name Aspafilioside C
Formula C49H82O22
Mw 1022.52977431
CAS RN 131123-74-5
C_ID C00052827
InChIKey GNLNTGLCBAHLPE-NAZMWSLJSA-N
InChICode InChI=1S/C49H82O22/c1-20(16-63-44-40(60)36(56)35(55)30(15-50)68-44)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)67-46-41(61)37(57)42(70-45-39(59)34(54)28(52)18-65-45)31(69-46)19-66-43-38(58)33(53)27(51)17-64-43/h20-46,50-62H,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+/m0/s1
SMILES O[C@@H]([C@H](O)[C@H]1O)CO[C@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3C[C@](CC[C@]4([H])[C@]5([H])CC[C@@]6(C)[C@@]4([H])C[C@@]7([H])[C@]6([H])[C@H](C)[C@](CC[C@H](C)CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)(O)O7)([H])[C@]5(C)CC3)O[C@@H]2CO[C@H]9[C@H](O)[C@@H](O)[C@@H](O)CO9
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus cochinchinensis Ref.
PlantaeAsparagaceaeAsparagus racemosus Ref.
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