ContaminantDB: Pipercitine

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:01:25 UTC

Update Date

2016-11-09 01:20:52 UTC

Accession Number

CHEM033233

Identification

Common Name

Pipercitine

Class

Small Molecule

Description

Pipercitine is found in herbs and spices. Pipercitine is an alkaloid from the dried seeds of black pepper (Piper nigrum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1-oxo-2-Octadecenyl)piperidine, 9ci	HMDB
N-(2-Octadecenoyl)piperidine	HMDB

Chemical Formula

C₂₃H₄₃NO

Average Molecular Mass

349.594 g/mol

Monoisotopic Mass

349.334 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

Traditional Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

SMILES

CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+

InChI Key

PPSREOHNKFETQU-LVZFUZTISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	3.0e-05 g/L	ALOGPS
logP	8.19	ALOGPS
logP	7.63	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	111.14 m³·mol⁻¹	ChemAxon
Polarizability	47.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-06di-5971000000-1577abe378fdb6ce97f9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0udi-3119000000-7923529b5d07eadd0028	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9462000000-4cb752a590504efb04da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9320000000-120dc2b650ecb62b6ec3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-58561e603806850a24a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-7269000000-5a2cad0c7d7f519867b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9030000000-d61118bdba541f94f3a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6029000000-bf787e839c6a9c1be056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9001000000-da2d555d92a1c0416d87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-4a9b732626d484ef7163	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-7d21b9bc208ac7d2053d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0219000000-28999ae23ab3821ecfe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9253000000-ba4f096ca982c9078335	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

HMDB0039937

FooDB ID

FDB019599

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10235300

ChEBI ID

Not Available

PubChem Compound ID

12575258

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.

Pipercitine (CHEM033233)

Structure for CHEM033233: Pipercitine