input word = C00029767

Metabolite InformationStructural formula
Name Bacopasaponin A
Formula C40H64O12
Mw 736.43977751
CAS RN 178064-11-4
C_ID C00029767 ,
InChIKey AGYKYCQDUUPCBZ-CWKPWMJXNA-N
InChICode InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,52-34-31(46)29(44)24(42)17-48-34)32-22-8-9-26-36(5)12-11-27(50-33-30(45)28(43)23(41)16-47-33)35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,51-21)49-19-39/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,36-,37+,38-,39-,40-/m0/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@@]23[C@H](CC1)[C@@H]1[C@](C2)(O[C@H](C[C@@]1(O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)C)C=C(C)C)OC3)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeBacopa monnieri Ref.
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