input word = C00022072

Metabolite InformationStructural formula
Name Ligantrol monoacetate
Formula C22H38O6
Mw 398.26683895
CAS RN 53198-14-4
C_ID C00022072 ,
InChIKey HQNQQDPJKGHMFM-MUSKZLHGNA-N
InChICode InChI=1S/C22H38O6/c1-16(12-14-23)7-6-8-18(15-27-17(2)24)9-10-19(25)22(5)13-11-20(28-22)21(3,4)26/h8,12,19-20,23,25-26H,6-7,9-11,13-15H2,1-5H3/b16-12-,18-8-/t19-,20-,22+/m0/s1
SMILES CC(=O)OC/C(=CCC/C(C)=CCO)CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeLiatris elegans Ref.
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OrganismLiatris elegans
ReferenceHerz,J. Org. Chem.,40,(1975),192