Showing metabocard for Aspartylysine (BMDB0004985)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:14:23 UTC
Update Date2020-04-22 15:15:02 UTC
BMDB IDBMDB0004985
Secondary Accession Numbers
  • BMDB04985
Metabolite Identification
Common NameAspartylysine
DescriptionAspartylysine 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. Aspartylysine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Asp-lysHMDB
AspartyllysineHMDB
beta-Aspartyl-epsilon-lysineHMDB
e-(b-Aspartyl)lysineHMDB
e-(b-L-Aspartyl)-L-lysineHMDB
epsilon-(b-Aspartyl)lysineHMDB
epsilon-(b-L-Aspartyl)-L-lysineHMDB
N-epsilon-(beta-Aspartyl)lysineHMDB
N6-L-beta-Aspartyl-L-lysineHMDB
Ne-(b-aspartyl)-L-lysineHMDB
N6-b-AspartyllysineGenerator
N6-Β-aspartyllysineGenerator
Chemical FormulaC10H19N3O5
Average Molecular Weight261.275
Monoisotopic Molecular Weight261.132470733
IUPAC Name(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid
Traditional Name(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid
CAS Registry Number5853-83-8
SMILES
NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1
InChI KeyQGNYWQOMJSTUQZ-BQBZGAKWSA-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
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Amine
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.1ALOGPS
logP-6.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.14 m³·mol⁻¹ChemAxon
Polarizability26.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01c0-9330000000-4d0597cbd9001edad0eaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000x-9233000000-e8a9b11075fe71a05ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0490000000-02f90ad5b3766a224354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-3930000000-c1eb596a3d191d7affa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007p-9600000000-2650673cae6cd2ef5470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1190000000-ada8f26c089b477fcab4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02fw-4950000000-c87f4acbe28621e53a06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0095-9600000000-5be6f03be6ea8a078280View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023570
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165361
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available