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 C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@@]23[C@H](CC1)[C@@H]1[C@](C2)(OC[C@H]([C@@]1(O)C)C=C(C)C)OC3)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeBacopa monnieri Ref.
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