input word = C00044108

Metabolite InformationStructural formula
Name Berneuxia saponin B
(-)-Berneuxia saponin B
Formula C59H94O26
Mw 1218.60333318
CAS RN 214359-08-7
C_ID C00044108 ,
InChIKey GFXVRHSJEROLQU-GPELYQTPNA-N
InChICode InChI=1S/C59H94O26/c1-11-23(2)49(76)77-22-59-26(18-54(4,5)46(72)47(59)73)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)62)81-53-45(85-51-39(69)37(67)34(64)27(20-60)79-51)43(40(70)44(84-53)48(74)75)83-52-41(71)42(35(65)28(21-61)80-52)82-50-38(68)36(66)33(63)24(3)78-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t24-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2O)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)CO)O)C(=O)O)C)C)COC(=O)/C(=C/C)/C)O)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDiapensiaceaeBerneuxia thibetica Ref.
zoom in