input word = C00054943

Metabolite InformationStructural formula
Name Citrusin IX
Formula C38H56N8O8
Mw 752.42211082
CAS RN 618432-63-6
C_ID C00054943
InChIKey KPJRKUNETLDWFC-NVKAFBBPSA-N
InChICode InChI=1S/C38H56N8O8/c1-5-22(3)31-35(51)40-21-30(48)43-32(23(4)6-2)36(52)42-26(20-24-12-8-7-9-13-24)37(53)46-19-11-15-28(46)38(54)45-18-10-14-27(45)34(50)41-25(33(49)44-31)16-17-29(39)47/h7-9,12-13,22-23,25-28,31-32H,5-6,10-11,14-21H2,1-4H3,(H2,39,47)(H,40,51)(H,41,50)(H,42,52)(H,43,48)(H,44,49)/t22-,23-,25-,26-,27-,28-,31-,32-/m0/s1
SMILES O=C(N(CCC1)[C@]1([H])C(N[C@@H](CCC(N)=O)C(N[C@]([C@@H](C)CC)([H])C(NC2)=O)=O)=O)[C@@]3([H])N(C([C@@H](NC([C@@]([C@@H](C)CC)([H])NC2=O)=O)CC4=CC=CC=C4)=O)CCC3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus sp. Ref.
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