Showing metabocard for Valylglutamine (BMDB0064135)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:42:50 UTC
Update Date2020-04-22 15:57:18 UTC
BMDB IDBMDB0064135
Secondary Accession Numbers
  • BMDB64135
Metabolite Identification
Common NameValylglutamine
DescriptionValylglutamine, also known as VQ or L-val-L-GLN, 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 Valylglutamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Val-L-GLNChEBI
Valyl-glutamineChEBI
VQChEBI
L-Valyl-L-glutamineHMDB
N2-L-Valyl-L-glutamineHMDB
N2-ValylglutamineHMDB
V-Q DipeptideHMDB
VQ DipeptideHMDB
Val-GLNHMDB
Valine glutamine dipeptideHMDB
Valine-glutamine dipeptideHMDB
ValylglutamineChEBI
Chemical FormulaC10H19N3O4
Average Molecular Weight245.279
Monoisotopic Molecular Weight245.137556104
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1
InChI KeyXXDVDTMEVBYRPK-XPUUQOCRSA-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
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • N-acyl-l-glutamine
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen 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-2.9ALOGPS
logP-3.7ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.4 m³·mol⁻¹ChemAxon
Polarizability24.85 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 IDHMDB0029125
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112127
KNApSAcK IDNot Available
Chemspider ID5379066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7016044
PDB IDNot Available
ChEBI ID75010
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available