input word = C00052239

Metabolite InformationStructural formula
Name Citbismine E
Formula C36H34N2O11
Mw 670.21625994
CAS RN 173429-82-8
C_ID C00052239
InChIKey CWDCMHOLSPPPAS-IJAHGLKVSA-N
InChICode InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m1/s1
SMILES OC1=C2C(C3=C(N(C)C2=C([C@@](C4=C(OC)C=C(N(C)C5=C(OC)C(O)=CC=C5C6=O)C6=C4O)([H])[C@@H](C(C)(O)C)O7)C7=C1)C(OC)=C(O)C=C3)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaeCitrus grandis Ref.
PlantaeRutaceaeCitrus paradisi Ref.
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