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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:30:14 UTC
Update Date2021-09-26 22:58:27 UTC
HMDB IDHMDB0248257
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlpidem
DescriptionAlpidem belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Alpidem. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpidem is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alpidem is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
SL 80.0342-00AlpidemHMDB
AlpidemMeSH
Chemical FormulaC21H23Cl2N3O
Average Molecular Weight404.34
Monoisotopic Molecular Weight403.1218178
IUPAC Name2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
Traditional Namealpidem
CAS Registry NumberNot Available
SMILES
CCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
InChI KeyJRTIDHTUMYMPRU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 5-phenylimidazole
  • 4-phenylimidazole
  • Imidazo[1,2-a]pyridine
  • Imidazopyridine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP5.83ALOGPS
logP4.96ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)5.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.61 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.66 m³·mol⁻¹ChemAxon
Polarizability43.07 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
DeepCCS[M-2H]-226.66330932474
DeepCCS[M+Na]+202.86830932474
AllCCS[M+H]+192.332859911
AllCCS[M+H-H2O]+189.832859911
AllCCS[M+NH4]+194.732859911
AllCCS[M+Na]+195.332859911
AllCCS[M-H]-194.332859911
AllCCS[M+Na-2H]-194.432859911
AllCCS[M+HCOO]-194.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlpidemCCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C14290.2Standard polar33892256
AlpidemCCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C13160.1Standard non polar33892256
AlpidemCCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C13297.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alpidem GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fbc-9256000000-3aca19efcbc43b6a88242021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpidem 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 - Alpidem 10V, Positive-QTOFsplash10-0udi-2201900000-69adb82eca746299fd7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 20V, Positive-QTOFsplash10-0udl-9414300000-8e0cddcc26d127f1f2072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 40V, Positive-QTOFsplash10-0006-9000000000-86985c1eb58933952b9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 10V, Negative-QTOFsplash10-0udi-0002900000-18cc8b850b4fad0b526f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 20V, Negative-QTOFsplash10-0udi-1729600000-ec425b9b7387e20b0a682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 40V, Negative-QTOFsplash10-0a4i-9135000000-569245d9e1897668742c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 10V, Positive-QTOFsplash10-0udi-0000900000-33a9a0bec80a0cabb1fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 20V, Positive-QTOFsplash10-0ufr-0079400000-57f2f27f20563ffff9552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 40V, Positive-QTOFsplash10-004i-0090000000-6dbf8615840e9e7ea62b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 10V, Negative-QTOFsplash10-0udi-0010900000-3db5d55707321340031c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 20V, Negative-QTOFsplash10-0gx0-7092400000-c464a30df77c88de70802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpidem 40V, Negative-QTOFsplash10-03e9-5190000000-1f76f1e854240ffc4da72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID49570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpidem
METLIN IDNot Available
PubChem Compound54897
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]