input word = C00034299

Metabolite InformationStructural formula
Name Tagitinin C methylbutyrate
Formula C20H26O6
Mw 362.17293856
CAS RN 110382-34-8
C_ID C00034299 ,
InChIKey XUPGTXZVXSSFBQ-NLUBPRFNNA-N
InChICode InChI=1S/C20H26O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h7-9,11,15-17,24H,4,6,10H2,1-3,5H3/b8-7-,12-9+/t11-,15+,16-,17+,20+/m1/s1
SMILES C=C1C(=O)O[C@@H]2/C=C(C)C(=O)/C=C[C@](C)(O)C[C@@H](OC(=O)C(C)CC)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeTithonia diversifolia Ref.
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