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Showing Compound psi-Pelletierine (FDB013093)

Record Information
Version1.0
Creation date2010-04-08 22:10:31 UTC
Update date2025-11-18 23:41:16 UTC
Primary IDFDB013093
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namepsi-Pelletierine
Descriptionpsi-Pelletierine belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. psi-Pelletierine has been detected, but not quantified in, fruits and pomegranates (Punica granatum). This could make psi-pelletierine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on psi-Pelletierine.
CAS Number552-70-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
.psi.-pelletierineHMDB
9-Methyl-3-granataninoneHMDB
9-Methyl-3-granatanoneHMDB
9-Methyl-9-azabicyclo(3.3.1)nonan-3-oneHMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-oneHMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9ciHMDB
Granatan-3-oneHMDB
N-MethylgranatonineHMDB
PseudopelletierinHMDB
PseudopelletierineHMDB, MeSH
PseudopelletrierinHMDB
PseudopunicineHMDB
Y-pelletierineHMDB
3-Granataninone, 9-methyl-biospider
9-Azabicyclo(3.3.1)nonan-3-one, 9-methyl-biospider
9-Azabicyclo[3.3.1]nonan-3-one, 9-methyl-biospider
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9CIdb_source
Psi-pelletierinebiospider
Y-Pelletierinedb_source
Predicted Properties
PropertyValueSource
Water Solubility279 g/LALOGPS
logP1ALOGPS
logP1.14ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)18.05ChemAxon
pKa (Strongest Basic)7.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.95 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H15NO
IUPAC name9-methyl-9-azabicyclo[3.3.1]nonan-3-one
InChI IdentifierInChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
InChI KeyRHWSKVCZXBAWLZ-UHFFFAOYSA-N
Isomeric SMILESCN1C2CCCC1CC(=O)C2
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
Classification
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
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 FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 9.87%; N 9.14%; O 10.44%DFC
Melting PointMp 62-64°DFC
Boiling PointBp 246°DFC
Experimental Water Solubility400 mg/mLMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSpsi-Pelletierine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fv-6900000000-e77641c6b959303ff6e8Spectrum
Predicted GC-MSpsi-Pelletierine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpsi-Pelletierine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-081405db3f4c82c936442017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-0814978872e9902f581f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0f6t-9500000000-a1059f707d6bff9375782017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-aa37208665132cd7d2c82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-b2201b975dd36cda153d2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-b2564d4709243287ebfd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-1c20353033bee5fc161e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9500000000-5f01c4bdff8cf3584cb22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-f21c28d4140079b7f0e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-11d9c24c4dc319628c532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f76-5900000000-f3b1a71238f467f2f4e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-3dcf4d4d0361b2cdea702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-0900000000-38f6552d31b5ea1318812021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9800000000-8e2b1c93bb4cdbaedc682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-5b91114f7b3c03540b812021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-4afb526c518fcf934a3a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-7f99ebfae959ecfa338f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID21244466
ChEMBL IDCHEMBL2219893
KEGG Compound IDC10865
Pubchem Compound ID11096
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34580
CRC / DFC (Dictionary of Food Compounds) IDBHD48-O:HOL91-V
EAFUS IDNot Available
Dr. Duke IDPSEUDOPELLETIERINE
BIGG IDNot Available
KNApSAcK IDC00002300
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPseudopelletierine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.