input word = C00040649

Metabolite InformationStructural formula
Name Withametelin M
(-)-Withametelin M
Formula C28H36O5
Mw 452.25627426
CAS RN 946131-63-1
C_ID C00040649 ,
InChIKey BJCBNXAAGNGSEA-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/h5-6,8,17-22,24,30H,1,7,9-14H2,2-4H3/t17-,18-,19-,20+,21-,22+,24+,26+,27-,28-/m0/s1
SMILES C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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OrganismDatura metel
ReferencePan,J.Nat.Prod.,70,(2007),1127