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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:15 UTC
Update Date2021-09-14 15:41:22 UTC
HMDB IDHMDB0028724
Secondary Accession Numbers
  • HMDB28724
Metabolite Identification
Common NameAsparaginylalanine
DescriptionAsparaginylalanine, also known as N-a dipeptide or asn-ala, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Asparaginylalanine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylalanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginylalanine.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoateHMDB
Asn-alaHMDB
Asparagine alanine dipeptideHMDB
Asparagine-alanine dipeptideHMDB
Asparaginyl-alanineHMDB
L-Asn-L-alaHMDB
L-Asparaginyl-L-alanineHMDB
N-a DipeptideHMDB
N-AsparaginylalanineHMDB
N-L-Asparaginyl-L-alanineHMDB
NA dipeptideHMDB
Chemical FormulaC7H13N3O4
Average Molecular Weight203.198
Monoisotopic Molecular Weight203.090605911
IUPAC Name(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid
CAS Registry Number20917-57-1
SMILES
C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
InChI KeySJUXYGVRSGTPMC-IMJSIDKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.83Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111781
KNApSAcK IDNot Available
Chemspider ID8118067
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9942455
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. Muhlradt PF, Meyer H, Jansen R: Identification of S-(2,3-dihydroxypropyl)cystein in a macrophage-activating lipopeptide from Mycoplasma fermentans. Biochemistry. 1996 Jun 18;35(24):7781-6. [PubMed:8672478 ]