ContaminantDB: Norchalciporyl propionate

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:04:47 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023467

Identification

Common Name

Norchalciporyl propionate

Class

Small Molecule

Description

Norchalciporyl propionate is found in mushrooms. Norchalciporyl propionate is a pungent principle from fruit-bodies of the edible mushroom (Chalciporus piperatus

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Norchalciporyl propionic acid	Generator
(5Z)-6-(2-Methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoic acid	HMDB

Chemical Formula

C₁₆H₂₁NO₂

Average Molecular Mass

259.343 g/mol

Monoisotopic Mass

259.157 g/mol

CAS Registry Number

112448-75-6

IUPAC Name

(3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoate

Traditional Name

(3E,5Z)-6-(7-methyl-7H-azepin-2-yl)hexa-3,5-dien-1-yl propanoate

SMILES

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

InChI Identifier

InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6-

InChI Key

AWLYBJONQDYQAK-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
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	0.0032 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.49	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.67 m³·mol⁻¹	ChemAxon
Polarizability	29.79 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-9500000000-aadc25dded72ff29c80d	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	splash10-03di-4490000000-e277f3a09b43e12cb6fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9820000000-ebfbf8baf2ff3d82b962	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-f176ccf7b44c724953bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-7190000000-bdbea976cd75b7bbed53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9130000000-f427e492589a33631699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9100000000-831fbc5d56835cc324be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9050000000-bdedbc74713f6b1a9061	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9410000000-7b22137b60f0f3692617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9800000000-3564fec1631cdb811dbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-0960000000-f0fe8e482128ed49935a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-1920000000-4eb60b04e61dd7385d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-008i-1900000000-dda31cd4b54cdd0db3d5	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

HMDB0029829

FooDB ID

FDB001043

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056861

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013087

ChEBI ID

Not Available

PubChem Compound ID

131750914

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.

Norchalciporyl propionate (CHEM023467)

Structure for CHEM023467: Norchalciporyl propionate