(Q105239952)

English

Butanoic acid, 2-methyl-, 3'-(acetyloxy)decahydro-7',7'a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2'-[2H]inden]-4'-yl ester, [2'R-[2'alpha,3'alpha,3'aalpha,4'beta(S*),7'alpha,7'aalpha]]-

group of stereoisomers with the chemical formula C₂₂H₃₂O₆

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

392.219888744 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₂H₃₂O₆

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canonical SMILES

O=C(OC1C2C(OC(=O)C(C)CC)CCC(C)C2(C)CC31C(=O)OCC3=C)C

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found in taxon

Petasites

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stated in

The Structural Elucidation of Sesquiterpene Lactones fromPetasites japonicusMaxim

Identifiers

InChI

InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3

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InChIKey

RLFYIIYBXGSPOM-UHFFFAOYSA-N

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CAS Registry Number

41059-95-4

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

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17 September 2022

inferred from InChIKey

1 reference

Human Metabolome Database ID

HMDB0034662

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

RLFYIIYBXGSPOM-UHFFFAOYSA-N

(Q105239952)

Butanoic acid, 2-methyl-, 3'-(acetyloxy)decahydro-7',7'a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2'-[2H]inden]-4'-yl ester, [2'R-[2'alpha,3'alpha,3'aalpha,4'beta(S*),7'alpha,7'aalpha]]-

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