input word = C00031118

Metabolite InformationStructural formula
Name Quinquenoside III
Formula C50H84O19
Mw 988.5606805
CAS RN 208764-53-8
C_ID C00031118 ,
InChIKey FTUHDNOGLPOCNN-XMTVKWOPNA-N
InChICode InChI=1S/C50H84O19/c1-23(2)12-11-16-49(9,69-43-38(60)35(57)33(55)27(21-51)64-43)25-13-18-48(8)32(25)26(54)20-30-46(6)17-15-31(45(4,5)29(46)14-19-47(30,48)7)65-44-40(36(58)39(61)42(66-44)63-24(3)53)68-50(10)41(62)37(59)34(56)28(22-52)67-50/h12,25-44,51-52,54-62H,11,13-22H2,1-10H3/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40+,41+,42-,43-,44+,46-,47+,48+,49-,50-/m0/s1
SMILES CC(=O)O[C@H]1OC(O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@]2(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax notoginseng Ref.
PlantaeAraliaceaePanax pseudo-ginseng var.notoginseng Ref.
PlantaeAraliaceaePanax quinquefolium L. Ref.
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OrganismPanax notoginseng
Referencehttps://doi.org/10.1248/cpb.49.1452