ContaminantDB: psi-Pelletierine

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:34:09 UTC

Update Date

2016-11-09 01:18:43 UTC

Accession Number

CHEM028605

Identification

Common Name

psi-Pelletierine

Class

Small Molecule

Description

psi-Pelletierine is found in fruits. psi-Pelletierine is found in bark of pomegranate (Punica granatum

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
.psi.-pelletierine	HMDB
9-Methyl-3-granataninone	HMDB
9-Methyl-3-granatanone	HMDB
9-Methyl-9-azabicyclo(3.3.1)nonan-3-one	HMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one	HMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9ci	HMDB
Granatan-3-one	HMDB
N-Methylgranatonine	HMDB
Pseudopelletierin	HMDB
Pseudopelletierine	HMDB, MeSH
Pseudopelletrierin	HMDB
Pseudopunicine	HMDB
Y-pelletierine	HMDB

Chemical Formula

C₉H₁₅NO

Average Molecular Mass

153.222 g/mol

Monoisotopic Mass

153.115 g/mol

CAS Registry Number

552-70-5

IUPAC Name

9-methyl-9-azabicyclo[3.3.1]nonan-3-one

Traditional Name

pseudopelletierine

SMILES

CN1C2CCCC1CC(=O)C2

InChI Identifier

InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3

InChI Key

RHWSKVCZXBAWLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinones

Direct Parent

Piperidinones

Alternative Parents

Substituents

Piperidinone
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Piperidine alkaloids (C10865 )
Tropane alkaloids (C10865 )

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	279 g/L	ALOGPS
logP	1	ALOGPS
logP	1.14	ChemAxon
logS	0.26	ALOGPS
pKa (Strongest Acidic)	18.05	ChemAxon
pKa (Strongest Basic)	7.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.95 m³·mol⁻¹	ChemAxon
Polarizability	17.11 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	splash10-03fv-6900000000-e77641c6b959303ff6e8	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-081405db3f4c82c93644	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-1900000000-0814978872e9902f581f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0f6t-9500000000-a1059f707d6bff937578	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-aa37208665132cd7d2c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9000000000-b2201b975dd36cda153d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-b2564d4709243287ebfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-1c20353033bee5fc161e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9500000000-5f01c4bdff8cf3584cb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f21c28d4140079b7f0e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-11d9c24c4dc319628c53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f76-5900000000-f3b1a71238f467f2f4e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-3dcf4d4d0361b2cdea70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2i-0900000000-38f6552d31b5ea131881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9800000000-8e2b1c93bb4cdbaedc68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-5b91114f7b3c03540b81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-4afb526c518fcf934a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-7f99ebfae959ecfa338f	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

HMDB0034580

FooDB ID

FDB013093

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002300

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21244466

ChEBI ID

Not Available

PubChem Compound ID

11096

Kegg Compound ID

C10865

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.

psi-Pelletierine (CHEM028605)

Structure for CHEM028605: psi-Pelletierine