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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:22:05 UTC
Update Date2021-09-26 23:11:33 UTC
HMDB IDHMDB0256106
Secondary Accession NumbersNone
Metabolite Identification
Common NamePancopride
DescriptionPancopride belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Pancopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pancopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pancopride 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
4-Amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzene-1-carboximidateHMDB
N-(1-Azabicyclo(2.2.2)oct-3-yl)-2-cyclopropylmethoxy-4-amino-5-chlorobenzamideHMDB
Pancopride, (+-)-isomerHMDB
Chemical FormulaC18H24ClN3O2
Average Molecular Weight349.86
Monoisotopic Molecular Weight349.1557047
IUPAC Name4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzamide
Traditional Name4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzamide
CAS Registry NumberNot Available
SMILES
NC1=C(Cl)C=C(C(=O)NC2CN3CCC2CC3)C(OCC2CC2)=C1
InChI Identifier
InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)
InChI KeyDBQMQBCSKXTCIJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzamides
Alternative Parents
Substituents
  • Aminobenzamide
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Aminophenyl ether
  • Benzamide
  • Phenoxy compound
  • Benzoyl
  • Aniline or substituted anilines
  • Phenol ether
  • Quinuclidine
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Piperidine
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pancopride GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-7952000000-1de2e2da2f282c57173c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pancopride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pancopride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID64445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71342
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 ]