input word = C00046511

Metabolite InformationStructural formula
Name Wilfordinine J
Formula C36H45NO17
Mw 763.26874902
CAS RN 262599-05-3
C_ID C00046511 ,
InChIKey HVIXLNKRVQWIFN-UHFFFAOYNA-N
InChICode InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(50-19(5)40)27(43)35(14-47-17(3)38)30(52-21(7)42)25(49-18(4)39)24-28(51-20(6)41)36(35,34(29,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
SMILES [C@H]1([C@@H]2[C@]([C@]34[C@]([C@@H]1O)([C@H]([C@@H]([C@H]([C@@H]3OC(=O)C)[C@@](O4)(COC(=O)c1c([C@H]([C@@H](C(=O)O2)C)C)ccnc1)C)OC(=O)C)OC(=O)C)COC(=O)C)(O)C)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeTripterygium wilfordii Ref.
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