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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:46:58 UTC
HMDB IDHMDB0001009
Secondary Accession Numbers
  • HMDB01009
Metabolite Identification
Common NameN-Methylnicotinium
DescriptionN-Methylnicotinium belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N-Methylnicotinium has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-methylnicotinium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methylnicotinium.
Structure
Data?1582752170
Synonyms
ValueSource
1-Methyl-3-(1-methyl-2-pyrrolidinyl)-pyridiniumHMDB
N-Methylnicotinium acetateHMDB, MeSH
N-Methylnicotinium ionHMDB, MeSH
Nicotine isomethiodideHMDB, MeSH
Nicotine isomethonium ionHMDB
N-Methylnicotinium acetate, (R)-isomerMeSH, HMDB
N-Methylnicotinium acetate, (S)-isomerMeSH, HMDB
N-Methylnicotinium bromideMeSH, HMDB
N-Methylnicotinium, (R)-isomerMeSH, HMDB
N-Methylnicotinium, (S)-isomerMeSH, HMDB
N-Methylnicotinium, (iodide(S))-isomer, 3H-labeledMeSH, HMDB
N-Methylnicotinium, bromide(S)-isomerMeSH, HMDB
N-Methylnicotinium, iodide(R)-isomerMeSH, HMDB
N-Methylnicotinium, iodide(S)-isomerMeSH, HMDB
N-MethylnicotiniumMeSH
Chemical FormulaC11H17N2
Average Molecular Weight177.2661
Monoisotopic Molecular Weight177.139173554
IUPAC Name1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium
Traditional Namenicotine isomethonium ion
CAS Registry Number24554-05-0
SMILES
CN1CCCC1C1=CC=C[N+](C)=C1
InChI Identifier
InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1
InChI KeyHIOROZIUERMMRQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • N-methylpyridinium
  • Aralkylamine
  • Pyridinium
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP-3ALOGPS
logP-2.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.04ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area7.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability21.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.60632859911
AllCCS[M-H]-146.64632859911
DeepCCS[M+H]+136.80130932474
DeepCCS[M-H]-133.17130932474
DeepCCS[M-2H]-170.94830932474
DeepCCS[M+Na]+146.48730932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.132859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-147.332859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-MethylnicotiniumCN1CCCC1C1=CC=C[N+](C)=C11810.5Standard polar33892256
N-MethylnicotiniumCN1CCCC1C1=CC=C[N+](C)=C11409.9Standard non polar33892256
N-MethylnicotiniumCN1CCCC1C1=CC=C[N+](C)=C11425.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylnicotinium GC-MS (Non-derivatized) - 70eV, Positivesplash10-02e9-4900000000-441a5276fdcefad0a1022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylnicotinium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Positive-QTOFsplash10-004i-0900000000-50374a96b3ecfc7d4f392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Positive-QTOFsplash10-004i-0900000000-3443617f3f3d2f8c440b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Positive-QTOFsplash10-0bu3-9800000000-dc8f2396360598480dd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Negative-QTOFsplash10-004i-0900000000-9ce652420423011f89ac2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Negative-QTOFsplash10-016r-1900000000-36a6801cd47aebdae79c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Negative-QTOFsplash10-00kg-7900000000-acd3447ec3811e6e465a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 10V, Positive-QTOFsplash10-004i-0900000000-54fc27f8d06127c1b85e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 20V, Positive-QTOFsplash10-004m-4900000000-76b295011c3e9023d8d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylnicotinium 40V, Positive-QTOFsplash10-000x-9300000000-a8bc3d2a78ad7c4e67592021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022367
KNApSAcK IDNot Available
Chemspider ID417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID1533
PubChem Compound430
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available