input word = C00046559

Metabolite InformationStructural formula
Name 14-Acetylbearline
Formula C39H50N2O12
Mw 738.33637508
CAS RN 253328-43-7
C_ID C00046559 ,
InChIKey URQIVYYWPHFPBY-OXOLRFMINA-N
InChICode InChI=1S/C39H50N2O12/c1-7-40-17-36(18-51-34(46)22-10-8-9-11-25(22)41-28(44)14-19(2)33(41)45)13-12-27(49-5)38-24-15-23-26(52-20(3)42)16-37(47,29(24)30(23)53-21(4)43)39(48,35(38)40)32(50-6)31(36)38/h8-11,19,23-24,26-27,29-32,35,47-48H,7,12-18H2,1-6H3/t19-,23+,24+,26-,27-,29+,30-,31?,32-,35+,36-,37+,38+,39-/m0/s1
SMILES [C@@H]12C[C@H]3[C@]45[C@@H]6[C@]([C@]([C@H]3[C@H]2OC(=O)C)(C[C@@H]1OC(=O)C)O)([C@H]([C@@H]4[C@@](CC[C@@H]5OC)(CN6CC)COC(=O)c1ccccc1N1C(=O)[C@H](CC1=O)C)OC)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Secologanin
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeDelphinium nuttallianum Ref.
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