input word = C00022213

Metabolite InformationStructural formula
Name Corymbivillosol acetate
Formula C45H70O7
Mw 722.51215459
CAS RN 113476-74-7
C_ID C00022213 ,
InChIKey SUSJWMBKQDLIRU-FTIAGVEQNA-N
InChICode InChI=1S/C45H70O7/c1-29(22-26-46)12-16-34-31(3)15-19-37-43(8,9)39(21-25-45(34,37)11)52-41(49)28-40(48)50-27-23-30(2)13-17-35-32(4)14-18-36-42(6,7)38(51-33(5)47)20-24-44(35,36)10/h14-15,22-23,34-39,46H,12-13,16-21,24-28H2,1-11H3/b29-22+,30-23+/t34-,35-,36-,37-,38+,39+,44-,45-/m1/s1
SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC/C(C)=C/COC(=O)CC(=O)O[C@H]3CC[C@@]4(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]4C3(C)C)C(C)=CC[C@@H]2C1(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCorymbium villosum Ref.
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OrganismCorymbium villosum
ReferenceZdero,Phytochem.,27,(1988),227