Record Information
Version1.0
Creation date2010-04-08 22:05:17 UTC
Update date2020-02-24 19:10:28 UTC
Primary IDFDB002238
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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). Myosmine has been detected, but not quantified in, nuts and papaya. This could make myosmine a potential biomarker for the consumption of these foods.
CAS Number532-12-7
Structure
Thumb
Synonyms
SynonymSource
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
3-(1-Pyrrolin-2-yl)pyridine, 8CIdb_source
3-(3,4-dihydro-2H-Pyrrol-5-yl)-pyridineHMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9CIdb_source
Pyridine, 3-(1-pyrrolin-2-yl)-biospider
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10N2
IUPAC name3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
InChI IdentifierInChI=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
Isomeric SMILESC1CN=C(C1)C1=CN=CC=C1
Average Molecular Weight146.1891
Monoisotopic Molecular Weight146.08439833
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.94%; H 6.89%; N 19.16%DFC
Melting PointMp 40.5-42°DFC
Boiling PointBp0.1 55-60°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 5.26 (24°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-db3028c3447b8fbad78dJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 10V, negativesplash10-03di-9000000000-24f308f487e505b94a51JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 13V, negativesplash10-03di-9000000000-61441818365a55562af4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 18V, negativesplash10-03di-9000000000-61441818365a55562af4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-ac2c20ee1446074617d2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-4725f1793141bea01a74JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-9dd2edfefbba0e83c9f9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0kdi-5900000000-58882d9a3115db332b10JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9300000000-e1a8385fecfc718d8560JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5e0f4fd430c807e2a8beJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-3794b55167cb5d261509JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-5039f9f646bef8acc016JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8a6f17e51b8cd72bb993JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-ffb92e9df626493b9041JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-6ffd0c5d168050b25054JSpectraViewer
ChemSpider ID391011
ChEMBL IDCHEMBL423429
KEGG Compound IDC10160
Pubchem Compound ID442649
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30386
CRC / DFC (Dictionary of Food Compounds) IDCHH04-D:CHH04-D
EAFUS IDNot Available
Dr. Duke IDMYOSMINE
BIGG IDNot Available
KNApSAcK IDC00002056
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).