input word = C00054939

Metabolite InformationStructural formula
Name Citrusin VII
Formula C39H53N7O11
Mw 795.38030559
CAS RN 460730-18-1
C_ID C00054939
InChIKey MWNOTYPKDQELBA-DHQSPRHPSA-N
InChICode InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)46-33(22(5)47)39(57)45-32(21(3)4)38(56)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,50,51)/t22-,26+,27+,28+,29+,32+,33+/m1/s1
SMILES O=C(N[C@@H](CC(C)C)C(N[C@]([C@@H](C)O)([H])C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C2=O)=O)=O)=O)[C@H](CC(O)=O)NC(CNC([C@H](CC3=CC=CC=C3)N2)=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus medica var. sarcodactylis Ref.
zoom in