input word = C00045778

Metabolite InformationStructural formula
Name Cimiracemoside O
(-)-Cimiracemoside O
Formula C39H58O12
Mw 718.39282732
CAS RN 473554-79-9
C_ID C00045778 ,
InChIKey PGTPUTFNHDMKJT-LDKKESEBNA-N
InChICode InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32+,34+,35-,36-,37-,38+,39-/m1/s1
SMILES CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@H]6[C@H](C)C[C@]7(OC(O)[C@]8(C)O[C@H]78)O[C@H]6C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeCimicifuga racemosa Ref.
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