4-hydroxy-2-nonenal-glutathione conjugate (CHEM042023)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:47:36 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042023
Identification
Common Name4-hydroxy-2-nonenal-glutathione conjugate
ClassSmall Molecule
Description4-hydroxy-2-nonenal-glutathione conjugate is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 4-hydroxy-2-nonenal-glutathione conjugate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 4-hydroxy-2-nonenal-glutathione conjugate can be found in a number of food items such as vanilla, kale, beech nut, and summer grape, which makes 4-hydroxy-2-nonenal-glutathione conjugate a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Hydroxy-2-nonenal-glutathione conjugic acidGenerator
Chemical FormulaC19H29N3O8S
Average Molecular Mass459.510 g/mol
Monoisotopic Mass459.168 g/mol
CAS Registry NumberNot Available
IUPAC Name[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl
Traditional Name(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]carbamoyl}propyl)ammonio
SMILESCCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O
InChI IdentifierInChI=1S/C19H31N3O8S/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,2-8,10-11H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/q+1/p-2
InChI KeyVEBHIQDMOXSWEA-UHFFFAOYSA-L
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP-0.94ALOGPS
logP-2.1ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area198.82 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity132.66 m³·mol⁻¹ChemAxon
Polarizability46.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00to-2202900000-37c52d3710f32583d79aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3902300000-a2ecc1b0ba36041f3f30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-a353332b042347d81fd2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB030498
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available