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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:23:04 UTC
Update Date2021-09-26 23:14:53 UTC
HMDB IDHMDB0258163
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid
Description3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid, also known as W146 CPD or 2-amino-N-(3-hexylphenyl)-4-phosphonobutanimidate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid 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
3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonateGenerator
2-Amino-N-(3-hexylphenyl)-4-phosphonobutanimidateHMDB
W146 CPDHMDB
Chemical FormulaC16H27N2O4P
Average Molecular Weight342.376
Monoisotopic Molecular Weight342.170844355
IUPAC Name{3-amino-3-[(3-hexylphenyl)carbamoyl]propyl}phosphonic acid
Traditional Name3-amino-3-[(3-hexylphenyl)carbamoyl]propylphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC1=CC(NC(=O)C(N)CCP(O)(O)=O)=CC=C1
InChI Identifier
InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)
InChI KeyFWJRVGZWNDOOFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Anilide
  • N-arylamide
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organophosphorus compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 - 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5951000000-f79ba96b125688fd5cd12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid 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 ID21375282
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53394627
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 ]