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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:43:35 UTC
Update Date2022-03-07 03:18:14 UTC
HMDB IDHMDB0240245
Secondary Accession NumbersNone
Metabolite Identification
Common NameBamipine
DescriptionBamipine, also known as soventol or taumidrine, 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. In humans, bamipine is involved in the bamipine h1-antihistamine action pathway. Bamipine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Bamipine.
Structure
Data?1563892736
Synonyms
ValueSource
BamipinHMDB
SoventolHMDB
TaumidrineHMDB
BamipineHMDB
Chemical FormulaC19H24N2
Average Molecular Weight280.415
Monoisotopic Molecular Weight280.193948781
IUPAC Name1-(1,2-diphenylethyl)-4-methylpiperazine
Traditional Name1-(1,2-diphenylethyl)-4-methylpiperazine
CAS Registry Number4945-47-5
SMILES
CN1CCN(CC1)C(CC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C19H24N2/c1-20-12-14-21(15-13-20)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
InChI KeyNXTSFMFOSFAEGA-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
  • Amphetamine or derivatives
  • Aralkylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
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
logP3.74ALOGPS
logP3.83ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.69 m³·mol⁻¹ChemAxon
Polarizability33.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+168.56231661259
AllCCS[M-H]-177.08631661259
DeepCCS[M+H]+165.84530932474
DeepCCS[M-H]-163.48730932474
DeepCCS[M-2H]-196.37330932474
DeepCCS[M+Na]+171.93830932474
AllCCS[M+H]+168.632859911
AllCCS[M+H-H2O]+164.832859911
AllCCS[M+NH4]+172.032859911
AllCCS[M+Na]+173.032859911
AllCCS[M-H]-177.132859911
AllCCS[M+Na-2H]-176.832859911
AllCCS[M+HCOO]-176.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BamipineCN1CCN(CC1)C(CC1=CC=CC=C1)C1=CC=CC=C12814.8Standard polar33892256
BamipineCN1CCN(CC1)C(CC1=CC=CC=C1)C1=CC=CC=C12153.4Standard non polar33892256
BamipineCN1CCN(CC1)C(CC1=CC=CC=C1)C1=CC=CC=C12180.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bamipine 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 - Bamipine 10V, Negative-QTOFsplash10-004i-0090000000-763a440a4cfae734b23e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 20V, Negative-QTOFsplash10-004i-1090000000-6abc99ab8b6c04c6e2d42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 40V, Negative-QTOFsplash10-0097-9650000000-31846b8b6fb35b04014d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 10V, Negative-QTOFsplash10-004i-0090000000-fa0545de4a4dc60fd0622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 20V, Negative-QTOFsplash10-004i-0390000000-3a0314ce5840026d03b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 40V, Negative-QTOFsplash10-05dl-4690000000-bcec0a892d355f51d3da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 10V, Positive-QTOFsplash10-001i-0090000000-2f5abac1da038e6e1a2a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 20V, Positive-QTOFsplash10-001r-4960000000-b9fd52d24d4f5cdb6bc32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 40V, Positive-QTOFsplash10-0006-9610000000-194594bb6a12328c4f292019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 10V, Positive-QTOFsplash10-001i-0950000000-acf83e13683798b07d9d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 20V, Positive-QTOFsplash10-001i-0900000000-c148c47ffca8be300f7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamipine 40V, Positive-QTOFsplash10-0036-9620000000-8f2f61908b019d3c7b542021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID184818
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBamipine
METLIN IDNot Available
PubChem Compound213142
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 References
  1. Weis R, Schweiger K, Faist J, Rajkovic E, Kungl AJ, Fabian WM, Schunack W, Seebacher W: Antimycobacterial and H1-antihistaminic activity of 2-substituted piperidine derivatives. Bioorg Med Chem. 2008 Dec 15;16(24):10326-31. doi: 10.1016/j.bmc.2008.10.042. Epub 2008 Oct 22. [PubMed:18977145 ]