input word = C00054181

Metabolite InformationStructural formula
Name Azukisaponin IV
Formula C48H76O20
Mw 972.49299487
CAS RN 82793-04-2
C_ID C00054181
InChIKey SDSUINASRZZKPO-UNXHCNLKSA-N
InChICode InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28?,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1
SMILES O[C@@H]1[C@@H](O)[C@H](OC2[C@](C(O)=O)(C)[C@@](CC[C@]3(C)[C@]4([H])CC=C5[C@@]3(C)CC[C@]6(C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O7)=O)[C@@]5([H])CC(C)(C)CC6)([H])[C@]4(C)CC2)O[C@H](CO)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeVigna angularis Ref.
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