input word = C00022398

Metabolite InformationStructural formula
Name Espinosanolide 2-methylbutyrate
Formula C25H36O6
Mw 432.25118888
CAS RN 126771-06-0
C_ID C00022398 ,
InChIKey LPMWOQSFSDZRAP-BLQUUJEBNA-N
InChICode InChI=1S/C25H36O6/c1-6-15(2)22(28)31-19-14-17(21(26)27)18(9-8-16-10-13-30-23(16)29)25(5)12-7-11-24(3,4)20(19)25/h10,14-15,18-20H,6-9,11-13H2,1-5H3,(H,26,27)/t15-,18+,19+,20+,25-/m1/s1
SMILES C1=C([C@@H]([C@@]2([C@@H]([C@H]1OC(=O)[C@H](C)CC)C(CCC2)(C)C)C)CCC1=CCOC1=O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeGutierrezia espinosae Ref.
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