RefMet Compound Details

RefMet ID	RM0137111
MW structure	65216 (View MW Metabolite Database details)
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
SMILES	CCC(=NOC/C=C/Cl)C1=C(CC(CC(C)SCC)CC1=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic oxygen compounds
Main Class	Vinylogous acids
Sub Class	Vinylogous acids
Pubchem CID	135491728
ChEBI ID	70721
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)