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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:20 UTC
Update Date2021-09-14 15:19:34 UTC
HMDB IDHMDB0028746
Secondary Accession Numbers
  • HMDB28746
Metabolite Identification
Common NameAspartyl-Alanine
DescriptionAspartyl-Alanine is a dipeptide composed of aspartate and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Thumb
Synonyms
ValueSource
Asp-alaHMDB
Aspartate alanine dipeptideHMDB
Aspartate-alanine dipeptideHMDB
AspartylalanineHMDB
D-a DipeptideHMDB
DA dipeptideHMDB
L-Aspartyl-L-alanineHMDB
3-Amino-3-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]propanoateHMDB
Chemical FormulaC7H12N2O5
Average Molecular Weight204.1806
Monoisotopic Molecular Weight204.074621504
IUPAC Name3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
Traditional Name3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(=O)C(N)CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChI KeyDVUFTQLHHHJEMK-UHFFFAOYSA-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
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen 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-4.1Extrapolated
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 IDFDB111802
KNApSAcK IDNot Available
Chemspider ID3865672
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4677380
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. Brown SP, Lesage A, Elena B, Emsley L: Probing proton-proton proximities in the solid state: high-resolution two-dimensional 1H-1H double-quantum CRAMPS NMR spectroscopy. J Am Chem Soc. 2004 Oct 20;126(41):13230-1. [PubMed:15479070 ]
  2. Bradley JP, Tripon C, Filip C, Brown SP: Determining relative proton-proton proximities from the build-up of two-dimensional correlation peaks in 1H double-quantum MAS NMR: insight from multi-spin density-matrix simulations. Phys Chem Chem Phys. 2009 Aug 28;11(32):6941-52. doi: 10.1039/b906400a. Epub 2009 Jun 30. [PubMed:19652828 ]
  3. Cheung ST, Lim R: Isolation of gamma-glutamylaspartic acid and alpha-aspartylalanine from pig brain. Biochim Biophys Acta. 1979 Aug 22;586(2):418-24. [PubMed:476146 ]
  4. Sandberg M, Li X, Folestad S, Weber SG, Orwar O: Liquid chromatographic determination of acidic beta-aspartyl and gamma-glutamyl peptides in extracts of rat brain. Anal Biochem. 1994 Feb 15;217(1):48-61. [PubMed:7911284 ]
  5. van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]
  6. Liang T, Walsh TR: Molecular dynamics simulations of peptide carboxylate hydration. Phys Chem Chem Phys. 2006 Oct 14;8(38):4410-9. Epub 2006 Aug 29. [PubMed:17001408 ]