input word = C00027066

Metabolite InformationStructural formula
Name Alstophylline
Formula C22H26N2O3
Mw 366.19434271
CAS RN 3382-41-0
C_ID C00027066 ,
InChIKey XFPCHWBAIJUKFN-GUNHCWAYNA-N
InChICode InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1
SMILES COc1ccc2c3c(n(C)c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr L-Pro L-Lys
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeAlstonia angustifolia Ref.
PlantaeApocynaceaeAlstonia angustifolia var.latifolia Ref.
PlantaeApocynaceaeAlstonia macrophylla Ref.
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