input word = C00044848

Metabolite InformationStructural formula
Name Klugine
(-)-Klugine
Formula C21H36N2O5
Mw 396.26242227
CAS RN 586960-48-7
C_ID C00044848 ,
InChIKey IIFHKWNCTVOSKL-LIDIXAGNNA-N
InChICode InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1
SMILES c1(c(cc2c(c1)CCN[C@]2(O)C[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(c(c1)O)OC)OC)O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeRubiaceaePsychotria klugii Ref.
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OrganismPsychotria klugii
ReferenceMuhammad,J.Nat.Prod.,66,(2003),962