input word = C00050921

Metabolite InformationStructural formula
Name Isodoternifolin A
Formula C26H36O8
Mw 476.24101813
CAS RN 183368-71-0
C_ID C00050921
InChIKey IWDYYGVDUQUMET-YXESXVAVNA-N
InChICode InChI=1S/C26H36O8/c1-13-17-10-18(32-14(2)27)19-24-9-7-8-23(5,6)20(24)22(34-16(4)29)26(30,31-12-24)25(19,11-17)21(13)33-15(3)28/h17-22,30H,1,7-12H2,2-6H3/t17-,18-,19+,20-,21-,22?,24-,25+,26-/m1/s1
SMILES C=C1[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@]3(C2)[C@@H]1OC(C)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeIsodon ternifolia Ref.
PlantaeLabiataeIsodon ternifolius Ref.
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OrganismIsodon ternifolia
ReferenceWang, et al., Acta Pharmaceutica Sinica(Yaoxue Xuebao), 31, (1996), 764.

Sun, et al., Diterpenoids from Isodon Species, Science Press, Beijing, (2001)