input word = C00012281

Metabolite InformationStructural formula
Name Repandin E
Formula C23H28O9
Mw 448.17333249
CAS RN 92356-80-4
C_ID C00012281 ,
InChIKey UBKIBKNWRDSTBV-HTYBMYLDNA-N
InChICode InChI=1S/C23H28O9/c1-7-11(2)21(26)32-20-16-13(4)22(27)31-19(16)17(25)12(3)9-8-10-15(23(28)29-6)18(20)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7+,15-10-/t16-,17-,18+,19+,20+/m0/s1
SMILES C=C1CC/C=C(/C(=O)OC)C(OC(C)=O)C(OC(=O)/C(C)=C/C)C2C(=C)C(=O)OC2C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeMelampodium longipilum Ref.
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