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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:29 UTC
Update Date2019-07-23 06:06:17 UTC
HMDB IDHMDB0030386
Secondary Accession Numbers
  • HMDB30386
Metabolite Identification
Common NameMyosmine
DescriptionMyosmine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Myosmine is a very strong basic compound (based on its pKa). Outside of the human body, Myosmine has been detected, but not quantified in, nuts and papaya. This could make myosmine a potential biomarker for the consumption of these foods. Myosmine is an alkaloid found in tobacco and other plants.
Structure
Data?1563861977
Synonyms
ValueSource
2-(3-Pyridyl)-1-pyrrolineHMDB
3-(1-Pyrrolin-2-yl)-pyridineHMDB
3-(1-Pyrrolin-2-yl)pyridineHMDB
3-(1-Pyrrolin-2-yl)pyridine, 8ciHMDB
3-(2-Pyrrolin-2-yl)pyridineHMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)-pyridineHMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridineHMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9ciHMDB
3-(4,5-Dihydro-3H-pyrrol-2-yl)-pyridineHMDB
MiosmineHMDB
Chemical FormulaC9H10N2
Average Molecular Weight146.1891
Monoisotopic Molecular Weight146.08439833
IUPAC Name3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
Traditional Namemyosmine
CAS Registry Number532-12-7
SMILES
C1CN=C(C1)C1=CN=CC=C1
InChI Identifier
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
InChI KeyDPNGWXJMIILTBS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Pyrroline
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point40.5 - 42 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP1.67ALOGPS
logP0.78ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-db3028c3447b8fbad78dSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 10V, negativesplash10-03di-9000000000-24f308f487e505b94a51Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 13V, negativesplash10-03di-9000000000-61441818365a55562af4Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 18V, negativesplash10-03di-9000000000-61441818365a55562af4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-ac2c20ee1446074617d2Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-4725f1793141bea01a74Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-9dd2edfefbba0e83c9f9Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0kdi-5900000000-58882d9a3115db332b10Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9300000000-e1a8385fecfc718d8560Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5e0f4fd430c807e2a8beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-3794b55167cb5d261509Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-5039f9f646bef8acc016Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8a6f17e51b8cd72bb993Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-ffb92e9df626493b9041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-6ffd0c5d168050b25054Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002238
KNApSAcK IDC00002056
Chemspider ID391011
KEGG Compound IDC10160
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyosmine
METLIN IDNot Available
PubChem Compound442649
PDB IDNot Available
ChEBI ID370766
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .