RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041648
RefMet name	Mearsine
Systematic name	3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
Synonyms	PubChem Synonyms
Exact mass	151.099714 (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	C9H13NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69395 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3
InChIKey	XWZBTIGBVQYTRB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1CC2CC(=O)C1C(=N2)C 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 Mearsine 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 Mearsine
External Links
Pubchem CID	442648
ChEBI ID	6703
KEGG ID	C10158
EPA CompTox	DTXCID30964368
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)