input word = C00034208

Metabolite InformationStructural formula
Name Sandrosaponin IX
(+)-Sandrosaponin IX
Formula C54H86O24
Mw 1118.55090368
CAS RN 303953-07-3
C_ID C00034208 ,
InChIKey DACDCHOMOSFBCD-CBUAKFHANA-N
InChICode InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-45-39(67)34(62)31(59)25(20-56)72-45)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(37(65)36(64)40(75-47)43(68)69)77-46-41(35(63)32(60)26(21-57)73-46)76-44-38(66)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1
SMILES C1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)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]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(=O)O)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rigidum Ref.
PlantaeApiaceaeFerula elaeochytris Ref.
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