CHEBI:83510 - ethofumesate-2-keto

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ChEBI Name ethofumesate-2-keto
ChEBI ID CHEBI:83510
Definition A methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C11H12O5S
Net Charge 0
Average Mass 256.27500
Monoisotopic Mass 256.04054
InChI InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKey CXWYCAYNZXSHTF-UHFFFAOYSA-N
SMILES CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12
Roles Classification
Biological Role(s): marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
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ChEBI Ontology
Outgoing ethofumesate-2-keto (CHEBI:83510) has role marine xenobiotic metabolite (CHEBI:83399)
ethofumesate-2-keto (CHEBI:83510) is a γ-lactone (CHEBI:37581)
ethofumesate-2-keto (CHEBI:83510) is a 1-benzofurans (CHEBI:38830)
ethofumesate-2-keto (CHEBI:83510) is a methanesulfonate ester (CHEBI:25223)
IUPAC Name
3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
Registry Number Type Source
1585374 Reaxys Registry Number Reaxys
Last Modified
17 November 2014