ContaminantDB: Myosmine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:40:57 UTC

Update Date

2016-11-09 01:17:53 UTC

Accession Number

CHEM024410

Identification

Common Name

Myosmine

Class

Small Molecule

Description

Myosmine is found in nuts. Myosmine is present in hazelnuts and peanut

Contaminant Sources

FooDB Chemicals
Tobacco Smoke Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₉H₁₀N₂

Average Molecular Mass

146.189 g/mol

Monoisotopic Mass

146.084 g/mol

CAS Registry Number

532-12-7

IUPAC Name

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

Traditional Name

myosmine

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 Key

DPNGWXJMIILTBS-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.

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3900000000-db3028c3447b8fbad78d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-ac2c20ee1446074617d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-4725f1793141bea01a74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-9dd2edfefbba0e83c9f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0kdi-5900000000-58882d9a3115db332b10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9300000000-e1a8385fecfc718d8560	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 10V, negative	splash10-03di-9000000000-24f308f487e505b94a51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 13V, negative	splash10-03di-9000000000-61441818365a55562af4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 18V, negative	splash10-03di-9000000000-61441818365a55562af4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-1d552cf478e3f61e2444	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-73ee4dc4dbf2901e4eb5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0pvi-0900000000-2ba3c89d8d735ba1e25a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-8a6f17e51b8cd72bb993	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-ffb92e9df626493b9041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-6ffd0c5d168050b25054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5e0f4fd430c807e2a8be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-3794b55167cb5d261509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-5039f9f646bef8acc016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-13a7f8abb6843112a88c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-1ab145cd166c2f080c9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-9500000000-0b3b80c41f55a4ffc679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-8ffc0ea3ec7f7e0434b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-7dc7a7b98a4db5294e61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-905625b96447f678b6f9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030386

FooDB ID

FDB002238

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002056

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Myosmine (CHEM024410)

Structure for CHEM024410: Myosmine