input word = C00040648

Metabolite InformationStructural formula
Name Withametelin L
(-)-Withametelin L
Formula C28H36O5
Mw 452.25627426
CAS RN 946131-62-0
C_ID C00040648 ,
InChIKey IZNYGGIUGIZTBU-AVAMNSHANA-N
InChICode InChI=1S/C28H36O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5,7-8,17-22,24,30H,1,6,9-14H2,2-4H3/t17-,18-,19-,20+,21-,22+,24+,26+,27-,28-/m0/s1
SMILES C1=CCC2=CC[C@@H]3[C@@H]([C@]2(C1=O)C)C[C@H]([C@]1([C@H]3CC[C@@H]1[C@@H]1CO[C@]2(C(=C)C(=O)O[C@@H]1C2)C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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