input word = C00036774

Metabolite InformationStructural formula
Name Astrantiasaponin
(-)-Astrantiasaponin
Formula C59H96O26
Mw 1220.61898324
CAS RN 132368-17-3
C_ID C00036774 ,
InChIKey AQNHCSOPJCSSPT-NIIRDAMINA-N
InChICode InChI=1S/C59H96O26/c1-24-34(63)39(68)44(73)49(78-24)83-46-36(65)28(62)21-76-51(46)82-33-12-13-55(5)31(56(33,6)23-61)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,18-16-57(26,58)7)53(75)85-52-47(84-50-45(74)40(69)35(64)25(2)79-50)42(71)38(67)30(81-52)22-77-48-43(72)41(70)37(66)29(20-60)80-48/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
SMILES C1[C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)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)C)O)O)O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(CO)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeElattostachys apetala Ref.
zoom in