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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:01 UTC
Update Date2023-02-21 17:22:53 UTC
HMDB IDHMDB0032972
Secondary Accession Numbers
  • HMDB32972
Metabolite Identification
Common Name2,6-Dimethylpyridine
Description2,6-Dimethylpyridine, also known as alpha,alpha'-lutidine or 2,6-lutidine, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2,6-Dimethylpyridine has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,6-dimethylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,6-Dimethylpyridine.
Structure
Data?1677000173
Synonyms
ValueSource
2,6-LutidineChEBI
alpha,Alpha'-dimethylpyridineChEBI
alpha,Alpha'-lutidineChEBI
lutChEBI
LutidineChEBI
a,Alpha'-dimethylpyridineGenerator
Α,alpha'-dimethylpyridineGenerator
a,Alpha'-lutidineGenerator
Α,alpha'-lutidineGenerator
2,6-Dimethyl-pyridineHMDB
2,6-DimethypyridineHMDB
2,6-LutideneHMDB
2,6-Lutidine, 8ciHMDB
alpha,Alpha'-lutidinHMDB
FEMA 3540HMDB
HSDB 79HMDB
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Name2,6-dimethylpyridine
Traditional Namelutidine
CAS Registry Number108-48-5
SMILES
CC1=CC=CC(C)=N1
InChI Identifier
InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
InChI KeyOISVCGZHLKNMSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-6 °CNot Available
Boiling Point143.00 to 145.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility300 mg/mL at 34 °CNot Available
LogP1.68Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility88.3 g/LALOGPS
logP1.6ALOGPS
logP1.02ChemAxon
logS-0.08ALOGPS
pKa (Strongest Basic)6.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability12.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.19431661259
DarkChem[M-H]-118.61531661259
DeepCCS[M+H]+124.15530932474
DeepCCS[M-H]-121.1730932474
DeepCCS[M-2H]-157.75330932474
DeepCCS[M+Na]+132.72630932474
AllCCS[M+H]+116.832859911
AllCCS[M+H-H2O]+111.732859911
AllCCS[M+NH4]+121.632859911
AllCCS[M+Na]+123.032859911
AllCCS[M-H]-120.332859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DimethylpyridineCC1=CC=CC(C)=N11258.4Standard polar33892256
2,6-DimethylpyridineCC1=CC=CC(C)=N1875.8Standard non polar33892256
2,6-DimethylpyridineCC1=CC=CC(C)=N1886.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9700000000-abf9246bc54aec804ce82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9700000000-21f6cd85259c97e309c82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9700000000-abf9246bc54aec804ce82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9700000000-21f6cd85259c97e309c82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-ab9bc60c370aee33febf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0006-9400000000-8773930bbd2ae12805142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-4bd146c289dc841a54882017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-352c0f01108810c08db12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-593d3d6c2ddc13af9d1d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-0020b1ca2a77aa01ca312017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-1900000000-1d77120610f63cb4b65a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-3900000000-697e916148151a1e09122017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0a4i-7900000000-3e920c032c5b181fa5cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine ESI-ITFT , positive-QTOFsplash10-0aou-9600000000-28cd303c8ddcd4a931e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-deaa134af46653d96fed2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-deaa134af46653d96fed2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-f46a1b64d808d3e937c12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-b8cad215383971cfdc7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-0900000000-a97869f23833751a95012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethylpyridine APCI-ITFT , positive-QTOFsplash10-0a4i-1900000000-6d6cdfa62412038cc7b32017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-b5b465bf457cee49a0072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 20V, Positive-QTOFsplash10-0a4i-1900000000-a0df8401e93f9e0e66cd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 40V, Positive-QTOFsplash10-066r-9200000000-40a876b97fbbdb6de51b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 10V, Negative-QTOFsplash10-0a4i-0900000000-ce4d324bcf8475cc2ea52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 20V, Negative-QTOFsplash10-0a4i-0900000000-962e010c36f1f63235912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylpyridine 40V, Negative-QTOFsplash10-0a4i-9500000000-7472da01c93f927180722016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004392
KNApSAcK IDNot Available
Chemspider ID13842613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,6-Lutidine
METLIN IDNot Available
PubChem Compound7937
PDB IDNot Available
ChEBI ID32548
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .