Showing metabocard for Alanylaspartic acid (BMDB0063749)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:20:38 UTC
Update Date2020-04-22 15:54:53 UTC
BMDB IDBMDB0063749
Secondary Accession Numbers
  • BMDB63749
Metabolite Identification
Common NameAlanylaspartic acid
DescriptionAlanylaspartic acid, also known as alanylaspartate or AD, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Alanylaspartic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
ADChEBI
L-Ala-L-aspChEBI
AlanylaspartateGenerator
a-D DipeptideHMDB
AD dipeptideHMDB
Ala-aspHMDB
Alanine aspartate dipeptideHMDB
Alanine aspartic acid dipeptideHMDB
Alanine-aspartate dipeptideHMDB
Alanine-aspartic acid dipeptideHMDB
Alanyl-aspartateHMDB
Alanyl-aspartic acidHMDB
H-Ala-asp-OHHMDB
L-Alanyl-L-aspartateHMDB
L-Alanyl-L-aspartic acidHMDB
N-AlanylaspartateHMDB
N-Alanylaspartic acidHMDB
N-L-Alanyl-L-aspartateHMDB
N-L-Alanyl-L-aspartic acidHMDB
NSC 186912HMDB
Alanylaspartic acidChEBI
Chemical FormulaC7H12N2O5
Average Molecular Weight204.182
Monoisotopic Molecular Weight204.074621494
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid
Traditional Name(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1
InChI KeyXAEWTDMGFGHWFK-IMJSIDKUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.4ALOGPS
logP-4.1ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability18.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028683
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111743
KNApSAcK IDNot Available
Chemspider ID90094
KEGG Compound IDNot Available
BioCyc IDCPD-13404
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99719
PDB IDNot Available
ChEBI ID73803
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available