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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:21:10 UTC
Update Date2021-09-26 23:10:33 UTC
HMDB IDHMDB0255595
Secondary Accession NumbersNone
Metabolite Identification
Common NameNifekalant
DescriptionNifekalant belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Based on a literature review a significant number of articles have been published on Nifekalant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nifekalant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nifekalant 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
1,3-Dimethyl-6-((2-(N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1H),3H)-pyrimidinedione hydrochlorideHMDB
Nifekalant hydrochlorideHMDB
Chemical FormulaC19H27N5O5
Average Molecular Weight405.455
Monoisotopic Molecular Weight405.201218989
IUPAC Name6-({2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl}imino)-1,3-dimethyl-2-oxo-1,2,3,6-tetrahydropyrimidin-1-ium-4-olate
Traditional Name6-({2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl}imino)-1,3-dimethyl-2-oxo-1H-pyrimidin-1-ium-4-olate
CAS Registry NumberNot Available
SMILES
CN1C([O-])=CC(=NCCN(CCO)CCCC2=CC=C(C=C2)[N+]([O-])=O)[NH+](C)C1=O
InChI Identifier
InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,25-26H,3-4,9-13H2,1-2H3
InChI KeyXECRMKUDCPXAHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropylamines
Direct ParentPhenylpropylamines
Alternative Parents
Substituents
  • Phenylpropylamine
  • Nitrobenzene
  • Nitroaromatic compound
  • Pyrimidone
  • Aralkylamine
  • Hydropyrimidine
  • 1,2,3,4-tetrahydropyrimidine
  • Pyrimidine
  • Quaternary ammonium salt
  • Organic nitro compound
  • 1,2-aminoalcohol
  • Ketene acetal or derivatives
  • C-nitro compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Amidine
  • Carboxylic acid amidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Alkanolamine
  • Allyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic salt
  • Organic zwitterion
  • Alcohol
  • 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 ID95570265
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNifekalant
METLIN IDNot Available
PubChem Compound101625661
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 ]