input word = C00054933

Metabolite InformationStructural formula
Name Citrusin IV
Formula C41H55N9O14
Mw 897.38684753
CAS RN 139626-31-6
C_ID C00054933
InChIKey BZZYMYLXSCBOFH-JMVWUBCXSA-N
InChICode InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57)/t21-,25-,26-,27-,28-,29-,34-/m0/s1
SMILES O=C([C@H](C)NC([C@H](CCC(O)=O)NC([C@@](CCC1)([H])N1C([C@H](C(C)C)NC([C@H](CCC(O)=O)NC(CNC2=O)=O)=O)=O)=O)=O)N[C@@H](CCC(O)=O)C(N[C@H]2CC3=CNC4=C3C=CC=C4)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus sinensis Ref.
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