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Human Metabolome Database Version 3.5

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Showing metabocard for L-beta-aspartyl-L-alanine (HMDB11162)

Record Information
Version 3.5
Creation Date 2008-10-29 09:09:45 -0600
Update Date 2013-02-08 17:25:48 -0700
HMDB ID HMDB11162
Secondary Accession Numbers None
Metabolite Identification
Common Name L-beta-aspartyl-L-alanine
Description L-beta-aspartyl-l-alanine is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. It is found in urine (PMID: 3782411 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. beta-Aspartylalanine
Chemical Formula C7H12N2O5
Average Molecular Weight 204.1806
Monoisotopic Molecular Weight 204.074621504
IUPAC Name 2-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
Traditional IUPAC Name 2-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
CAS Registry Number Not Available
SMILES CC(NC(=O)CC(N)C(O)=O)C(O)=O
InChI Identifier InChI=1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChI Key ARSVRKCVNFIICJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Alpha Amino Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Organic Compounds
Substituents
  • Carboxamide Group
  • Carboxylic Acid
  • Dicarboxylic Acid Derivative
  • Primary Aliphatic Amine (Alkylamine)
  • Secondary Carboxylic Acid Amide
Direct Parent N-acyl-alpha Amino Acids and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 15.7 g/L ALOGPS
LogP -3.42 ALOGPS
LogP -4.1 ChemAxon
LogS -1.11 ALOGPS
pKa (strongest acidic) 1.82 ChemAxon
pKa (strongest basic) 8.43 ChemAxon
Hydrogen Acceptor Count 6 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 129.72 A2 ChemAxon
Rotatable Bond Count 5 ChemAxon
Refractivity 43.83 ChemAxon
Polarizability 18.6 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB027936
KNApSAcK ID Not Available
Chemspider ID 20129866 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB11162 Link_out
Metagene Link HMDB11162 Link_out
METLIN ID Not Available
PubChem Compound 14284576 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available