Showing Compound Myosmine (FDB002238)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:17 UTC

Update date

2020-02-24 19:10:28 UTC

Primary ID

FDB002238

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Myosmine

Description

Myosmine 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 Number

532-12-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(3-Pyridyl)-1-pyrroline	HMDB
3-(1-Pyrrolin-2-yl)-pyridine	HMDB
3-(1-Pyrrolin-2-yl)pyridine	HMDB
3-(1-Pyrrolin-2-yl)pyridine, 8ci	HMDB
3-(2-Pyrrolin-2-yl)pyridine	HMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)-pyridine	HMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine	HMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9ci	HMDB
3-(4,5-Dihydro-3H-pyrrol-2-yl)-pyridine	HMDB
Miosmine	HMDB
3-(1-Pyrrolin-2-yl)pyridine, 8CI	db_source
3-(3,4-dihydro-2H-Pyrrol-5-yl)-pyridine	HMDB
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9CI	db_source
Pyridine, 3-(1-pyrrolin-2-yl)-	biospider
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	1.67	ALOGPS
logP	0.78	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.15 m³·mol⁻¹	ChemAxon
Polarizability	16.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10N2

IUPAC name

3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

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 Key

DPNGWXJMIILTBS-UHFFFAOYSA-N

Isomeric SMILES

C1CN=C(C1)C1=CN=CC=C1

Average Molecular Weight

146.1891

Monoisotopic Molecular Weight

146.08439833

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:7051 )
Pyridine alkaloids (C10160 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.94%; H 6.89%; N 19.16%	DFC
Melting Point	Mp 40.5-42°	DFC
Boiling Point	Bp0.1 55-60°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 5.26 (24°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Myosmine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3900000000-db3028c3447b8fbad78d	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-QFT 10V, negative	splash10-03di-9000000000-24f308f487e505b94a51	Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 13V, negative	splash10-03di-9000000000-61441818365a55562af4	Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 18V, negative	splash10-03di-9000000000-61441818365a55562af4	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-ac2c20ee1446074617d2	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-4725f1793141bea01a74	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-9dd2edfefbba0e83c9f9	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0kdi-5900000000-58882d9a3115db332b10	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9300000000-e1a8385fecfc718d8560	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5e0f4fd430c807e2a8be	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-3794b55167cb5d261509	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-5039f9f646bef8acc016	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-8a6f17e51b8cd72bb993	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-ffb92e9df626493b9041	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-6ffd0c5d168050b25054	Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30386

CRC / DFC (Dictionary of Food Compounds) ID

CHH04-D:CHH04-D

EAFUS ID

Not Available

Dr. Duke ID

MYOSMINE

BIGG ID

Not Available

KNApSAcK ID

C00002056

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
insecticide	24852	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
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE