input word = C00027384

Metabolite InformationStructural formula
Name Isocephaeline
Formula C28H38N2O4
Mw 466.28315772
CAS RN 5884-45-7
C_ID C00027384 ,
InChIKey DTGZHCFJNDAHEN-CBPZIFBLNA-N
InChICode InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23-,24-/m0/s1
SMILES c1(c(cc2c(c1)CCN1[C@H]2C[C@@H]([C@H](C1)CC)C[C@@H]1NCCc2c1cc(c(c2)O)OC)OC)OC
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeCornaceae/Aucubaceae/Garryaceae/HelwingiaceaeAlangium lamarckii Ref.
PlantaeRubiaceaeCephaelis acuminata Ref.
PlantaeRubiaceaePsychotria klugii Ref.
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