input word = C00057307

Metabolite InformationStructural formula
Name Schidigerasaponin D4
Formula C45H74O18
Mw 902.48751556
CAS RN 266998-01-0
C_ID C00057307
InChIKey DKEFDSJGKPNAQN-VYNTURTGSA-N
InChICode InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/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+/m0/s1
SMILES CC(CC1)CO[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[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]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaeYucca schidigera Ref.
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