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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:00:47 UTC
Update Date2021-09-26 23:01:14 UTC
HMDB IDHMDB0250039
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Phosphonomethyl)-5-phenyl-D-phenylalanine
Description3-(Phosphonomethyl)-5-phenyl-D-phenylalanine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-(Phosphonomethyl)-5-phenyl-D-phenylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(phosphonomethyl)-5-phenyl-d-phenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Phosphonomethyl)-5-phenyl-D-phenylalanine 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
2-Amino-3-[5-(phosphonomethyl)-[1,1'-biphenyl]-3-yl]propanoateHMDB
Chemical FormulaC16H18NO5P
Average Molecular Weight335.296
Monoisotopic Molecular Weight335.092259682
IUPAC Name2-amino-3-[5-(phosphonomethyl)-[1,1'-biphenyl]-3-yl]propanoic acid
Traditional Name2-amino-3-[5-(phosphonomethyl)-[1,1'-biphenyl]-3-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC(CP(O)(O)=O)=CC(=C1)C1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C16H18NO5P/c17-15(16(18)19)9-11-6-12(10-23(20,21)22)8-14(7-11)13-4-2-1-3-5-13/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)
InChI KeyDSWZLNIYFFMRJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Biphenyl
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organophosphorus compound
  • Primary aliphatic amine
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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
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 ID8602480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10427052
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 ]