Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001737
Identification
Name: gamma-Glutamyl-gamma-butyraldehyde
Description:Gamma-glutamyl-gamma-butyraldehyde is a member of the chemical class known as Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).Gamma-glutamyl-gamma-butyraldehyde is invovled in Arginine and proline metabolism. (KEGG)
Structure
Thumb
Synonyms:
  • γ-glutamyl-γ-aminobutyraldehyde
  • g-Glutamyl-g-aminobutyraldehyde
  • g-Glutamyl-g-butyraldehyde
  • Gamma-Glutamyl-gamma-aminobutyraldehyde
  • Gamma-glutamyl-gamma-butyraldehyde
  • γ-Glutamyl-γ-aminobutyraldehyde
  • γ-Glutamyl-γ-butyraldehyde
Chemical Formula: C9H16N2O4
Average Molecular Weight: 216.2343
Monoisotopic Molecular Weight: 216.11100701
InChI Key: SSNXXAXHQSXHKM-UHFFFAOYSA-N
InChI:InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)
CAS number: Not Available
IUPAC Name:2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid
Traditional IUPAC Name: 2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid
SMILES:NC(CCC(=O)CCNCC=O)C(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Alpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Gamma-aminoketone
  • Beta-aminoketone
  • Ketone
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aldehyde
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility10.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-4.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.3ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity52.83 m3·mol-1ChemAxon
Polarizability21.86 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xs-1930000000-e179bb3ebf642380f556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h90-3900000000-32b7e36928caf80ec703View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9600000000-b775bbe904fce34b2d6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1790000000-31a9a4299d8c74dcd32aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-7920000000-629c5969b6b09fad155bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-a135b556bf031edccca1View in MoNA
References
References:
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID61508
HMDB IDNot Available
Pubchem Compound ID45479698
Kegg IDC15700
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDGAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH
EcoCyc IDGAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH