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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:25:06 UTC
Update Date2021-09-26 23:12:47 UTC
HMDB IDHMDB0256831
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropoxate
Descriptionpropyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group. Based on a literature review very few articles have been published on propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propoxate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propoxate 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
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylic acidGenerator
R-7464PropoxateChEMBL
R-7464Propoxic acidGenerator
Propyl 3-(1-phenylethyl)imidazole-4-carboxylic acidGenerator
PropoxateMeSH
Propoxate monohydrochloride, (+-) isomerMeSH
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylateMeSH
Propoxate monohydrochlorideMeSH
Chemical FormulaC15H18N2O2
Average Molecular Weight258.321
Monoisotopic Molecular Weight258.136827828
IUPAC Namepropyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
Traditional Namepropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CAS Registry NumberNot Available
SMILES
CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3
InChI KeyLKGPZAQFNYKISK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentCarbonylimidazoles
Alternative Parents
Substituents
  • Imidazole-4-carbonyl group
  • Monocyclic benzene moiety
  • Benzenoid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
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 ID59033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]