RefMet Compound Details

RefMet IDRM0136404
MW structure42592 (View MW Metabolite Database details)
RefMet nameNicotine   Species distribution   Sample source distribution
Systematic name3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCC[C@H]1c1cccnc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass162.115698 (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
FormulaC10H14N2View other entries in RefMet with this formula
InChIInChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChIKeySNICXCGAKADSCV-JTQLQIEISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassPyridine alkaloids
Sub ClassNicotinic acid alkaloids
Pubchem CID89594
ChEBI ID17688
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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