RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0202416
RefMet name	Sethoxydim
Systematic name	2-[(E)-N-ethoxy-C-propyl-carbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxy-cyclohex-2-en-1-one
Synonyms	PubChem Synonyms
Exact mass	327.186816 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H29NO3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	210985 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	CSPPKDPQLUUTND-NBVRZTHBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC/C(=N\OCC)/C1=C(CC(CC(C)SCC)CC1=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Cyclohexanones
Distribution of Sethoxydim in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Sethoxydim
External Links
Pubchem CID	135491830
ChEBI ID	81815
Chemspider ID	10442308
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)