input word = C00000668

Metabolite InformationStructural formula
Name Cannabisin E
Formula C36H38N2O9
Mw 642.25773083
CAS RN 163136-16-1
C_ID C00000668 ,
InChIKey RMSITXIMTOOGNZ-WMJKJATONA-N
InChICode InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/b16-8+/t34-,35+/m0/s1
SMILES COc1cc(C(O)[C@@H](Oc2ccc(/C=C/C(=O)NCCc3ccc(O)cc3)cc2OC)C(=O)NCCc2ccc(O)cc2)ccc1O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr
Organism
Kingdom Family Species Reference
PlantaeCannabaceaeCannabis sativa Ref.
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