4-hydroxy-2-nonenal-[Cys-Gly] conjugate (PAMDB120521)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120521
Identification
Name: 4-hydroxy-2-nonenal-[Cys-Gly] conjugate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C14H26N2O5S
Average Molecular Weight: 334.43
Monoisotopic Molecular Weight: 335.16406
InChI Key: LQTWZQSULMRBEE-UHFFFAOYSA-N
InChI:InChI=1S/C14H26N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9,15H2,1H3,(H,16,21)(H,19,20)
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent N-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-hydrogen aldehyde
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Dialkylthioether
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Aldehyde
  • Alcohol
  • Carbonyl group
  • Organic salt
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass334.4340ChemAxon
logP1.6871ChemAxon
H-bond acceptors7ChemAxon
H-bond donors4ChemAxon
Rotatable bonds13ChemAxon
PSA158.5100ChemAxon
RO5 violations0ChemAxon
RO3 violations5ChemAxon
Refractivity88.1008ChemAxon
Atoms48ChemAxon
Rings0ChemAxon
Heavy atoms22ChemAxon
Hydrogen atoms26ChemAxon
Heteroatoms8ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers3ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers3ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
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-14705