input word = C00058388

Metabolite InformationStructural formula
Name Bugbanoside A
Formula C35H52O10
Mw 632.35604788
CAS RN 340723-68-4
C_ID C00058388
InChIKey KKXMHOBIFLYTGL-MZVJMKDJSA-N
InChICode InChI=1S/C35H52O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h8,16-19,21-28,36-40H,7,9-15H2,1-6H3/t16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27-,28?,30-,31+,32+,33+,34-,35-/m1/s1
SMILES C[C@@H]1C[C@]2(OC(O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeCimicifuga simplex Ref.
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