input word = C00054968

Metabolite InformationStructural formula
Name Ascalonicoside C
Formula C45H74O21
Mw 950.47225943
CAS RN 953782-43-9
C_ID C00054968
InChIKey ZLLYYBOKCSEYTP-OFMYGBPTSA-N
InChICode InChI=1S/C45H74O21/c1-17(16-60-39-35(55)31(51)29(49)26(14-46)62-39)6-9-45(59)19(3)28-24(66-45)11-22-20-10-18(2)44(58)13-25(23(48)12-43(44,5)21(20)7-8-42(22,28)4)61-41-37(33(53)30(50)27(15-47)63-41)64-40-36(56)32(52)34(54)38(57)65-40/h17-22,24-41,46-47,49-59H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-/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)(O)CC[C@@H](C)CO[C@@H]([C@H](O)[C@@H](O)[C@@H]6O)O[C@@H]6CO)(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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