input word = C00029782

Metabolite InformationStructural formula
Name Bacoside A1
Formula C40H64O12
Mw 736.43977751
CAS RN 58798-94-0
C_ID C00029782 ,
InChIKey CTYBKAAFZOINFE-MDKQKMLUNA-N
InChICode InChI=1S/C40H64O12/c1-20(2)14-21-16-48-40-18-39(19-49-40)22(32(40)38(21,7)46)8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,39)6)51-33-30(45)31(23(42)17-47-33)52-34-29(44)28(43)24(15-41)50-34/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-/m1/s1
SMILES CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeBacopa monnieri Ref.
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OrganismBacopa monnieri
ReferenceBhandari,Chem.Pharm.Bull.,54,(2006),240