Showing metabocard for Phenylbutyrylglutamine (BMDB0011687)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:54 UTC
Update Date2020-04-22 15:45:58 UTC
BMDB IDBMDB0011687
Secondary Accession Numbers
  • BMDB11687
Metabolite Identification
Common NamePhenylbutyrylglutamine
DescriptionPhenylbutyrylglutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Phenylbutyrylglutamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-[(1-Hydroxy-4-phenylbutylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoateHMDB
PhenylbutyrylglutamineMeSH
Chemical FormulaC15H20N2O4
Average Molecular Weight292.3303
Monoisotopic Molecular Weight292.142307138
IUPAC Name4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
Traditional Name4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)
InChI KeyXKQKXKRCMAJADR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.65ALOGPS
logP0.8ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-0.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity76.48 m³·mol⁻¹ChemAxon
Polarizability30.51 ųChemAxon
Number of Rings1ChemAxon
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 IDHMDB0011687
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028374
KNApSAcK IDNot Available
Chemspider ID8119529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9943917
PDB IDNot Available
ChEBI ID165896
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available