4-hydroxy-2-nonenal-glutathione conjugate (PAMDB120134)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120134
Identification
Name: 4-hydroxy-2-nonenal-glutathione conjugate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C19H32N3O8S
Average Molecular Weight: 462.537
Monoisotopic Molecular Weight: 464.20667
InChI Key: NOKRNJLENDLSKM-UHFFFAOYSA-M
InChI:InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Oligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Hydroxy fatty acid
  • Thia fatty acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Alpha-hydrogen aldehyde
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid salt
  • Thioether
  • Sulfenyl compound
  • Carboxylic acid
  • Dialkylthioether
  • Alcohol
  • Aldehyde
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass462.5399ChemAxon
logP1.7495ChemAxon
H-bond acceptors11ChemAxon
H-bond donors5ChemAxon
Rotatable bonds18ChemAxon
PSA231.2300ChemAxon
RO5 violations1ChemAxon
RO3 violations5ChemAxon
Refractivity117.2221ChemAxon
Atoms63ChemAxon
Rings0ChemAxon
Heavy atoms31ChemAxon
Hydrogen atoms32ChemAxon
Heteroatoms12ChemAxon
N/O atoms11ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers4ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers4ChemAxon
Stereo double bonds2ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds2ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
glutathione + 4-hydroxy-2-nonenal → 4-hydroxy-2-nonenal-glutathione conjugate
4-hydroxy-2-nonenal-glutathione conjugate + Water → 4-hydroxy-2-nonenal-[Cys-Gly] conjugate + L-glutamate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-14704