Showing metabocard for Norpropoxyphene (BMDB0096152)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:03 UTC
Update Date2020-04-22 18:56:23 UTC
BMDB IDBMDB0096152
Secondary Accession Numbers
  • BMDB96152
Metabolite Identification
Common NameNorpropoxyphene
DescriptionNorpropoxyphene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Norpropoxyphene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Diphenyl-4-(methylamino)-3-methyl-2-butanol propionateHMDB
Norpropoxyphene #1HMDB
Norpropoxyphene #2HMDB
Norpropoxyphene maleate, (S-(r*,s*))-isomerHMDB
Norpropoxyphene citrate, (S-(r*,s*))-isomerHMDB
Norpropoxyphene maleate (1:1)HMDB
Norpropoxyphene, (S-(r*,s*))-isomerHMDB
NordextropropoxypheneHMDB
3-Methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoic acidHMDB
NorpropoxypheneMeSH
Chemical FormulaC21H27NO2
Average Molecular Weight325.4446
Monoisotopic Molecular Weight325.204179113
IUPAC Name3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
Traditional Namenorpropoxyphene
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
InChI KeyIKACRWYHQXOSGM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylbutylamine
  • Benzyloxycarbonyl
  • Phenylpropane
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Secondary amine
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.45ALOGPS
logP4.52ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity97.59 m³·mol⁻¹ChemAxon
Polarizability37.17 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-9310000000-62d5d36afe4c973d789dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0090000000-349bf6573a4d05d10995View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-2910000000-61788a728cf288702a89View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-2900000000-d250737e34671858b8c6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-002f-7900000000-7f212fc0b0aa0453e3a7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-002f-7900000000-ed019261fc1c7c6f3322View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-002f-7900000000-ed019261fc1c7c6f3322View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-349bf6573a4d05d10995View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-2900000000-d250737e34671858b8c6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-2910000000-61788a728cf288702a89View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-2910000000-e08cfc198224e87e467dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-002f-7900000000-7f212fc0b0aa0453e3a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056s-5096000000-0174fee2b4eaaae91bb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-7391000000-57272baa6cb94fe9c849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05du-9640000000-9aeb1b715e20fe5aca56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3039000000-6cb6345d22db756a5138View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-6294000000-600f220b2004eaba02c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9550000000-886fa5e19b0703569c8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0091000000-565ca30794e3ea1053a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1290000000-39f890c8630c62ca8e87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-5590000000-348badea5a263eed4f34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1179000000-7d2ce2b217bd3a79421eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4090000000-67f3cd70eb94e898ce7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0960000000-a6a231e395a2254e6bc2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041962
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111686
KNApSAcK IDNot Available
Chemspider ID17756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNorpropoxyphene
METLIN IDNot Available
PubChem Compound18804
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available