Showing metabocard for Alanylglutamine (BMDB0063751)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:20:44 UTC
Update Date2020-04-22 15:54:53 UTC
BMDB IDBMDB0063751
Secondary Accession Numbers
  • BMDB63751
Metabolite Identification
Common NameAlanylglutamine
DescriptionAlanylglutamine, also known as AQ or glutamax, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Alanylglutamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Alanyl-glutamineChEBI
AQChEBI
L-Ala-L-GLNChEBI
DipeptivenHMDB
N(2)-L-Alanyl-L-glutamineHMDB
Alanylglutamine, (D-glu)-isomerHMDB
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoateHMDB
a-Q DipeptideHMDB
AQ dipeptideHMDB
Ala-GLNHMDB
Alanine glutamine dipeptideHMDB
Alanine-glutamine dipeptideHMDB
DipeptaminHMDB
GlutaMAXHMDB
Glutamax IHMDB
L-Alanyl-L-glutamineHMDB
N2-AlanylglutamineHMDB
N2-L-Alanyl-L-glutamineHMDB
SustamineHMDB
AlanylglutamineChEBI
Chemical FormulaC8H15N3O4
Average Molecular Weight217.225
Monoisotopic Molecular Weight217.106255975
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid
Traditional Name(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
InChI KeyHJCMDXDYPOUFDY-WHFBIAKZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • 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-3.2ALOGPS
logP-4.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.41 m³·mol⁻¹ChemAxon
Polarizability20.84 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, Positivesplash10-0006-9000000000-1cfb741cc8542dd66faaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-28151bfc0bfe435a3d53View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001l-9100000000-34b93448e98f08cd22daView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0005-4940000000-ae580540d942ca40e20fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-014i-0190000000-a27c8d38b58f93ed1cceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000w-4920000000-f0232a7facacb2c78170View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001l-9800000000-5f3ab9d0267e58688a5cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9100000000-02fa8594b453e49238e1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udu-9600000000-6d6fb22041504ad1529fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00l2-9400000000-61e721c73725e6215defView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-014l-0090000000-09b556c987a9972f84d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0v4j-3970000000-66b7a75272282dd4a6c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9610000000-7134efa0c3357e8fe160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdk-9500000000-52a78d50ccbc3b41a923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2790000000-a6051dccaf84159ff888View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xv-6910000000-d97cbce6060cc6db4e03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-a000d282e0b7f61e8283View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0690000000-7883273ff04d1de6e691View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-2910000000-d67d9db5627a5074b52cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-463460ddfcf4eb7a8a4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0970000000-4da7557ee9f722a95abeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002n-5910000000-fc649f183ba843a20f14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-97df4c6d0ac84debe12eView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028685
DrugBank IDDB11876
Phenol Explorer Compound IDNot Available
FooDB IDFDB111745
KNApSAcK IDNot Available
Chemspider ID110464
KEGG Compound IDNot Available
BioCyc IDCPD-13403
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123935
PDB IDNot Available
ChEBI ID73788
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available