Showing metabocard for Glutarylglycine (BMDB0000590)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:33:15 UTC
Update Date2020-04-22 15:04:19 UTC
BMDB IDBMDB0000590
Secondary Accession Numbers
  • BMDB00590
Metabolite Identification
Common NameGlutarylglycine
DescriptionGlutarylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a small amount of articles have been published on Glutarylglycine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-[(Carboxymethyl)amino]-5-oxo-pentanoateHMDB
5-[(Carboxymethyl)amino]-5-oxo-pentanoic acidHMDB
N-(Carboxymethyl)-glutaramic acidHMDB
4-[(Carboxymethyl)-C-hydroxycarbonimidoyl]butanoateGenerator, HMDB
Chemical FormulaC7H11NO5
Average Molecular Weight189.1659
Monoisotopic Molecular Weight189.063722467
IUPAC Name4-[(carboxymethyl)carbamoyl]butanoic acid
Traditional Name4-(carboxymethylcarbamoyl)butanoic acid
CAS Registry Number17686-38-3
SMILES
OC(=O)CCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)
InChI KeyNBLKTRLPZFCMJG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
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-0.82ALOGPS
logP-1.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.94 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000590
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022131
KNApSAcK IDNot Available
Chemspider ID19712034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5569
PubChem Compound23592950
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferencePaul, Lieselotte; Dittmar, Adelheid; Rusch, Christel. Synthesis of maleoyl- and glutarylglycyl chlorides. Chemische Berichte (1967), 100(8), 2757-60.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available