Showing metabocard for Asparaginylaspartic acid (BMDB0063791)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:22:48 UTC
Update Date2020-04-22 15:55:08 UTC
BMDB IDBMDB0063791
Secondary Accession Numbers
  • BMDB63791
Metabolite Identification
Common NameAsparaginylaspartic acid
DescriptionAsparaginylaspartic acid, also known as N-D or L-asparaginyl-L-aspartate, 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. Based on a literature review a significant number of articles have been published on Asparaginylaspartic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Asn-L-aspChEBI
N-DChEBI
NDChEBI
AsparaginylaspartateGenerator
L-Asparaginyl-L-aspartateHMDB
Asn-aspHMDB
Asparagine aspartate dipeptideHMDB
Asparagine aspartic acid dipeptideHMDB
Asparagine-aspartate dipeptideHMDB
Asparagine-aspartic acid dipeptideHMDB
Asparaginyl-aspartateHMDB
Asparaginyl-aspartic acidHMDB
L-Asparaginyl-L-aspartic acidHMDB
N-AsparaginylaspartateHMDB
N-Asparaginylaspartic acidHMDB
N-D DipeptideHMDB
N-L-Asparaginyl-L-aspartateHMDB
N-L-Asparaginyl-L-aspartic acidHMDB
ND DipeptideHMDB
Chemical FormulaC8H13N3O6
Average Molecular Weight247.207
Monoisotopic Molecular Weight247.080435151
IUPAC Name(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1
InChI KeyHZYFHQOWCFUSOV-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
  • Aspartic acid or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Acyl-homoserine
  • Acyl-l-homoserine
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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-3.6ALOGPS
logP-5.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.81 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.69 m³·mol⁻¹ChemAxon
Polarizability21.79 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 IDHMDB0028727
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111784
KNApSAcK IDNot Available
Chemspider ID28639305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25145403
PDB IDNot Available
ChEBI ID73419
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available