input word = C00054969

Metabolite InformationStructural formula
Name Ascalonicoside D
Formula C46H76O21
Mw 964.48790949
CAS RN 953782-44-0
C_ID C00054969
InChIKey XJXIHKNRUWKFRJ-ZZNRATRZSA-N
InChICode InChI=1S/C46H76O21/c1-18(17-61-40-36(56)32(52)30(50)27(15-47)63-40)7-10-46(60-6)20(3)29-25(67-46)12-23-21-11-19(2)45(59)14-26(24(49)13-44(45,5)22(21)8-9-43(23,29)4)62-42-38(34(54)31(51)28(16-48)64-42)65-41-37(57)33(53)35(55)39(58)66-41/h18-23,25-42,47-48,50-59H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,23+,25+,26-,27-,28-,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-/m1/s1
SMILES C[C@]1(C2)[C@]([C@H](C)C[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@@](O5)(OC)CC[C@@H](C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(O)C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](O)[C@H](O)[C@@H](O)[C@H]8O)C2=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium ascalonicum Ref.
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