input word = C00028240

Metabolite InformationStructural formula
Name Emarginatine C
Formula C41H48N2O18
Mw 856.29021275
CAS RN 156280-96-5
C_ID C00028240 ,
InChIKey OOZYNQOOJZTXAC-UHFFFAOYNA-N
InChICode InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)34(58-23(6)47)40(17-54-20(3)44)31(49)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27-,29-,30+,31+,32-,33-,34+,38+,39+,40-,41+/m0/s1
SMILES [C@@H]1([C@H]2[C@]3(COC(=O)c4c(nccc4)[C@H]([C@H](C(=O)O[C@H]4[C@H]([C@H]([C@]([C@@H]([C@H]2OC(=O)C)O)([C@]1(O3)[C@]4(C)O)COC(=O)C)OC(=O)C)OC(=O)c1ccc(=O)n(c1)C)C)C)C)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeMaytenus emarginata Ref.
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OrganismMaytenus emarginata
ReferenceKuo,Phytochem.,35,(1994),803