RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137111
RefMet name	Clethodim
Systematic name	2-(N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl)-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
Synonyms	PubChem Synonyms
Exact mass	359.132194 (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	C17H26ClNO3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	65216 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?
InChIKey	SILSDTWXNBZOGF-JWGBMQLESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=NOC/C=C/Cl)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	Vinylogous acids
Sub Class	Vinylogous acids
Distribution of Clethodim 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 Clethodim
External Links
Pubchem CID	135491728
ChEBI ID	70721
KEGG ID	C18609
HMDB ID	HMDB0250319
EPA CompTox	DTXCID90810377
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)