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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:23 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041999
Secondary Accession Numbers
  • HMDB41999
Metabolite Identification
Common NamePropiverine
DescriptionPropiverine, also known as mictonetten or detrunorm, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Propiverine.
Structure
Data?1563863721
Synonyms
ValueSource
PROPIVERINE hydrochlorideHMDB
MictonettenHMDB
alpha-Diphenyl alpha-N-propoxyacetic acid-4(1-methylpiperidyl)esterHMDB
PropiverinHMDB
DetrunormHMDB
MictonormHMDB
Chemical FormulaC23H29NO3
Average Molecular Weight367.4813
Monoisotopic Molecular Weight367.214743799
IUPAC Name1-methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate
Traditional Namedetrunorm
CAS Registry Number60569-19-9
SMILES
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3
InChI KeyQPCVHQBVMYCJOM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Piperidine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP4.16ALOGPS
logP4.25ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.73 m³·mol⁻¹ChemAxon
Polarizability41.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.18331661259
DarkChem[M-H]-186.62331661259
DeepCCS[M+H]+195.74530932474
DeepCCS[M-H]-193.01630932474
DeepCCS[M-2H]-227.97730932474
DeepCCS[M+Na]+204.26730932474
AllCCS[M+H]+190.032859911
AllCCS[M+H-H2O]+187.132859911
AllCCS[M+NH4]+192.732859911
AllCCS[M+Na]+193.432859911
AllCCS[M-H]-193.332859911
AllCCS[M+Na-2H]-193.732859911
AllCCS[M+HCOO]-194.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropiverineCCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C12942.3Standard polar33892256
PropiverineCCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C12501.9Standard non polar33892256
PropiverineCCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C12550.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propiverine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1190000000-eef1e2fe37269ab080432017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propiverine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 10V, Positive-QTOFsplash10-014i-5129000000-a6b4553be5142b2f791c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 20V, Positive-QTOFsplash10-0005-9122000000-523b4379c65270bf2dbf2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 40V, Positive-QTOFsplash10-000f-9410000000-2ca76ddb3c4580c02e3d2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 10V, Negative-QTOFsplash10-014i-1329000000-39c6e12426211a6f01a72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 20V, Negative-QTOFsplash10-0329-4549000000-92107c9d826a8a43ceed2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 40V, Negative-QTOFsplash10-001i-8920000000-d53933f131a5efacb30e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 10V, Positive-QTOFsplash10-0690-0009000000-96d1be28f0e83db7d6502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 20V, Positive-QTOFsplash10-004i-1297000000-291e6d6d12b9c3efa0d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 40V, Positive-QTOFsplash10-014j-6910000000-5511053bf1373fc270762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 10V, Negative-QTOFsplash10-00or-0195000000-788ccc97f810df86d4302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 20V, Negative-QTOFsplash10-016s-2952000000-5432a2a599a5c413c9912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propiverine 40V, Negative-QTOFsplash10-000t-0940000000-f79eb87f752426c8ab892021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12278
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4773
KEGG Compound IDC07852
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropiverine
METLIN IDNot Available
PubChem Compound4942
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available