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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2017-12-07 01:21:44 UTC
HMDB IDHMDB0001010
Secondary Accession Numbers
  • HMDB01010
Metabolite Identification
Common NameNicotine imine
DescriptionNicotine-delta 1'-(5')-iminium ion is an intermediate in the metabolic conversion of nicotine to cotinine. This product is generated by liver enzymes.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H13N2
Average Molecular Weight161.2236
Monoisotopic Molecular Weight161.107873426
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number74710-78-4
SMILESNot Available
InChI Identifier
InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1
InChI KeyGTQXYYYOJZZJHL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Process

Naturally occurring process:

  Biological process:

    Biochemical pathway:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ge9-3900000000-031e674b4f7ade3be8eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1467b2a33df3b3f6ae32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-92c1c5fe0d000faa4561View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9700000000-4792328a8ade7540ad76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-f56164d22376a5571748View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-90a5d859971b907f6da1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-90db76b0d90048cdaa0bView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
Pathways
NameSMPDB/PathwhizKEGG
Nicotine Metabolism PathwayPw000604Pw000604 greyscalePw000604 simpleNot Available
Nicotine PathwayPw000430Pw000430 greyscalePw000430 simpleNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00516
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDFDB022368
      KNApSAcK IDNot Available
      Chemspider ID418
      KEGG Compound IDNot Available
      BioCyc IDCPD-3186
      BiGG IDNot Available
      Wikipedia LinkNot Available
      METLIN ID5940
      PubChem Compound431
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available