ContaminantDB: Chalciporone

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:56:02 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027719

Identification

Common Name

Chalciporone

Class

Small Molecule

Description

7-Methyl-2-(7-oxo-1,3-nonadienyl)-3H-azepine is found in mushrooms. 7-Methyl-2-(7-oxo-1,3-nonadienyl)-3H-azepine is a constituent of the toxic mushroom Chalciporus piperatus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-7-(7-oxo-1,3-nonadienyl)-2H-azepine	HMDB

Chemical Formula

C₁₆H₂₁NO

Average Molecular Mass

243.344 g/mol

Monoisotopic Mass

243.162 g/mol

CAS Registry Number

112448-74-5

IUPAC Name

(6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one

Traditional Name

(6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one

SMILES

CCC(=O)CC\C=C\C=C/C1=NC(C)=CC=CC1

InChI Identifier

InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6-

InChI Key

WOIOXNFWBXFNFJ-QTJNYWJXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Ketimine
Ketone
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Imine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.006 g/L	ALOGPS
logP	4.42	ALOGPS
logP	3.45	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	7.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.96 m³·mol⁻¹	ChemAxon
Polarizability	28.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a6r-7920000000-f870195ca88b4a4ef741	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1190000000-83cddcad726a414f3fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9830000000-07bf4693c61b846a3e6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kxr-9200000000-9807f1309158a6901d46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-851599c0706b38feedf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-3290000000-ee561c859c3eb24b53cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9210000000-71af61448a34e4c48ed8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0390000000-be1afedc5a183955ff38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00g3-1920000000-469f8ee1d86c7de7f39f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05xr-3900000000-80eefd2dfebe74a3da42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-41073e9035cbd1d5d2bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-2970000000-86303768a257aa968abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-1900000000-d583e618295e458b1132	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

HMDB0033526

FooDB ID

FDB011582

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055305

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777015

ChEBI ID

Not Available

PubChem Compound ID

131751447

Kegg Compound ID

Not Available

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.

Chalciporone (CHEM027719)

Structure for CHEM027719: Chalciporone