Showing metabocard for Glutamylasparagine (BMDB0063866)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:27:08 UTC
Update Date2020-04-22 15:55:37 UTC
BMDB IDBMDB0063866
Secondary Accession Numbers
  • BMDB63866
Metabolite Identification
Common NameGlutamylasparagine
DescriptionGlutamylasparagine, also known as glu-asn or e-N dipeptide, 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 very few articles have been published on Glutamylasparagine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
e-N DipeptideHMDB
EN dipeptideHMDB
Glu-asnHMDB
Glutamate asparagine dipeptideHMDB
Glutamate-asparagine dipeptideHMDB
L-Glutamyl-L-asparagineHMDB
Α-glu-asnHMDB
Α-L-glu-L-asnHMDB
Α-glutamylasparagineHMDB
Α-L-glutamyl-L-asparagineHMDB
L-Α-glutamyl-L-asparagineHMDB
N2-Α-glutamylasparagineHMDB
N2-Α-L-glutamyl-L-asparagineHMDB
N2-L-Α-glutamylasparagineHMDB
N2-L-Α-glutamyl-L-asparagineHMDB
alpha-Glu-asnHMDB
alpha-L-Glu-L-asnHMDB
alpha-GlutamylasparagineHMDB
alpha-L-Glutamyl-L-asparagineHMDB
L-alpha-Glutamyl-L-asparagineHMDB
N2-alpha-GlutamylasparagineHMDB
N2-alpha-L-Glutamyl-L-asparagineHMDB
N2-L-alpha-GlutamylasparagineHMDB
N2-L-alpha-Glutamyl-L-asparagineHMDB
L-Glu-L-asnHMDB
N2-GlutamylasparagineHMDB
N2-L-Glutamyl-L-asparagineHMDB
Glutamyl-asparagineHMDB
Glutamic acid asparagine dipeptideHMDB
Glutamic acid-asparagine dipeptideHMDB
(4S)-4-Amino-4-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoateHMDB
GlutamylasparagineHMDB
Chemical FormulaC9H15N3O6
Average Molecular Weight261.234
Monoisotopic Molecular Weight261.096085215
IUPAC Name(4S)-4-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
Traditional Name(4S)-4-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1
InChI KeyTUTIHHSZKFBMHM-WHFBIAKZSA-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
  • Glutamic acid or derivatives
  • Asparagine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • 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
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)3.1ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity56.44 m³·mol⁻¹ChemAxon
Polarizability23.99 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, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002g-0390000000-1d2478f8a798f2731fcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy1-7950000000-3fdd2904fbe91899f508View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-006d0526a364c9d6daf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0190000000-64bfa369b849ac589be3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-6970000000-1a18c6e75bafde7cfa85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-6616098654e9c42d545eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0690000000-e2c15357f5a1ac2cc548View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsi-3920000000-deb14ebe464d11c2e2f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-2b850b678226d2d31179View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0980000000-e1a07787d431cac427c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-4900000000-7ea17b6e653102a3054bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-38f70a560ed90addb0ffView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028814
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111859
KNApSAcK IDNot Available
Chemspider ID18545269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13655621
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available