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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-16 18:06:21 UTC
Update Date2023-02-21 17:30:25 UTC
HMDB IDHMDB0061685
Secondary Accession Numbers
  • HMDB61685
Metabolite Identification
Common NameN-Methylhistamine
DescriptionN-Methylhistamine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. N-Methylhistamine is a very strong basic compound (based on its pKa).
Structure
Data?1677000625
Synonyms
ValueSource
Nalpha-methylhistamineHMDB
N-a-MethylhistamineHMDB
N-Α-methylhistamineHMDB
N(alpha)-MethylhistamineHMDB
N-MethylhistamineMeSH
Chemical FormulaC6H11N3
Average Molecular Weight125.1716
Monoisotopic Molecular Weight125.095297367
IUPAC Name[2-(1H-imidazol-5-yl)ethyl](methyl)amine
Traditional Name[2-(3H-imidazol-4-yl)ethyl](methyl)amine
CAS Registry NumberNot Available
SMILES
CNCCC1=CN=CN1
InChI Identifier
InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
InChI KeyPHSPJQZRQAJPPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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 Solubility130 g/LALOGPS
logP-0.37ALOGPS
logP-0.61ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)13.5ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.71 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37 m³·mol⁻¹ChemAxon
Polarizability14.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.08831661259
DarkChem[M-H]-119.74331661259
DeepCCS[M+H]+125.46530932474
DeepCCS[M-H]-123.08630932474
DeepCCS[M-2H]-159.23930932474
DeepCCS[M+Na]+133.71930932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-MethylhistamineCNCCC1=CN=CN12114.7Standard polar33892256
N-MethylhistamineCNCCC1=CN=CN11335.6Standard non polar33892256
N-MethylhistamineCNCCC1=CN=CN11367.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methylhistamine,1TMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C1463.4Semi standard non polar33892256
N-Methylhistamine,1TMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C1583.4Standard non polar33892256
N-Methylhistamine,1TMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C1908.9Standard polar33892256
N-Methylhistamine,1TMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C1439.7Semi standard non polar33892256
N-Methylhistamine,1TMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C1440.3Standard non polar33892256
N-Methylhistamine,1TMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C1844.5Standard polar33892256
N-Methylhistamine,2TMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1663.5Semi standard non polar33892256
N-Methylhistamine,2TMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1660.4Standard non polar33892256
N-Methylhistamine,2TMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1769.5Standard polar33892256
N-Methylhistamine,1TBDMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C1661.3Semi standard non polar33892256
N-Methylhistamine,1TBDMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C1850.2Standard non polar33892256
N-Methylhistamine,1TBDMS,isomer #1CN(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C2050.3Standard polar33892256
N-Methylhistamine,1TBDMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C(C)(C)C1681.0Semi standard non polar33892256
N-Methylhistamine,1TBDMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C(C)(C)C1665.9Standard non polar33892256
N-Methylhistamine,1TBDMS,isomer #2CNCCC1=CN=CN1[Si](C)(C)C(C)(C)C1966.8Standard polar33892256
N-Methylhistamine,2TBDMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2104.3Semi standard non polar33892256
N-Methylhistamine,2TBDMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2108.6Standard non polar33892256
N-Methylhistamine,2TBDMS,isomer #1CN(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1986.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylhistamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1e85a9d5fe04d6a70ec52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylhistamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Methylhistamine 35V, Positive-QTOFsplash10-000t-9000000000-4400f17c1a3795139b3f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 10V, Positive-QTOFsplash10-004j-5900000000-79bb5ea9b1bfe0168c872017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 20V, Positive-QTOFsplash10-002b-9300000000-f4a3a6252857a3b4cf1b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 40V, Positive-QTOFsplash10-0gba-9000000000-9042f89af7ddba0f8f412017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 10V, Negative-QTOFsplash10-00di-1900000000-2f2da436eedbebff67c82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 20V, Negative-QTOFsplash10-00di-6900000000-ffea31778ce93c31ff912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 40V, Negative-QTOFsplash10-0f8c-9000000000-ff331d70a1512232c1062017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 10V, Negative-QTOFsplash10-00di-0900000000-cbe069dfb788d58d09712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 20V, Negative-QTOFsplash10-00di-9500000000-57cea8ca9b44e46a99202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 40V, Negative-QTOFsplash10-014l-9000000000-29e08ea8119d60df1eb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 10V, Positive-QTOFsplash10-004j-9800000000-b654a1a628a8442591452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 20V, Positive-QTOFsplash10-0002-9000000000-f61007d883cb6f7de18f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylhistamine 40V, Positive-QTOFsplash10-0537-9000000000-51f19a5de5ce39500b392021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylhistamine
METLIN IDNot Available
PubChem Compound912
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