RefMet Compound Details

RefMet IDRM0040469
MW structure65144 (View MW Metabolite Database details)
RefMet nameCotinine   Species distribution   Sample source distribution
Systematic name1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
SMILESCN1[C@@H](CCC1=O)c1cccnc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass176.094963 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC10H12N2OView other entries in RefMet with this formula
InChIInChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
InChIKeyUIKROCXWUNQSPJ-VIFPVBQESA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassPyridine alkaloids
Sub ClassNicotinic acid alkaloids
Pubchem CID854019
ChEBI ID68641
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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