Showing metabocard for Pseudooxynicotine (BMDB0001240)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:42:54 UTC
Update Date2020-04-22 15:07:14 UTC
BMDB IDBMDB0001240
Secondary Accession Numbers
  • BMDB01240
Metabolite Identification
Common NamePseudooxynicotine
DescriptionPseudooxynicotine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review a significant number of articles have been published on Pseudooxynicotine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(Methylamino)-1-(3-pyridinyl)-1-butanoneChEBI
4-(Methylamino)-1-(3-pyridyl)-1-butanoneChEBI
4-(Methylamino)-1-(pyridin-3-yl)butan-1-oneKegg
Chemical FormulaC10H14N2O
Average Molecular Weight178.231
Monoisotopic Molecular Weight178.11061308
IUPAC Name4-(methylamino)-1-(pyridin-3-yl)butan-1-one
Traditional Namepseudooxynicotine
CAS Registry Number2055-23-4
SMILES
CNCCCC(=O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3
InChI KeySGDIDUFQYHRMPR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Gamma-aminoketone
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.36ALOGPS
logP0.35ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)10.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.89 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8900000000-a51d7230ba64ee05b9bfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-864e3a7b118c43c28ab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-aa5527fd5a4939d5db96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-6e453ee4f5fffb43f0f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-3d5c5ae2acb462ff372eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-772a8d554e7586b358c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-1eb60cdce5693a6699c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ba736bf097495f199225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-3900000000-51e47f5c6d14a31b8725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-6b4f5e53b780312a852cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-403f45bf7fa583376662View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5900000000-64491dac933fd429afa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ou-9100000000-f2b7446f5c11b5b26757View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001240
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022506
KNApSAcK IDNot Available
Chemspider ID421
KEGG Compound IDC20361
BioCyc IDCPD-14092
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6100
PubChem Compound434
PDB IDNot Available
ChEBI ID37753
References
Synthesis ReferenceKisaki, Takuro; Maeda, Susumu; Sasaki, So; Mikami, Yoichi; Uchida, Setsuko. Pseudooxynicotine. Jpn. Kokai Tokkyo Koho (1977), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available