input word = C00054931

Metabolite InformationStructural formula
Name Citrusin I
Formula C34H53N7O9
Mw 703.39047634
CAS RN 139626-28-1
C_ID C00054931
InChIKey LZVXYGLCVNPQDY-LPJRENJOSA-N
InChICode InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21-,23-,24-,26-,27-,28-/m0/s1
SMILES O=C([C@@]([C@H](C)O)([H])NC(CNC([C@](NC([C@H](C)NC1=O)=O)([H])[C@H](O)C)=O)=O)N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)C(N[C@@]1([H])[C@H](CC)C)=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus unshiu Ref.
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