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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:47:38 UTC
Update Date2018-05-17 00:36:44 UTC
HMDB IDHMDB0062624
Secondary Accession Numbers
  • HMDB62624
Metabolite Identification
Common Name(R)-S-lactoylglutathionate(1-)
Description(R)-S-Lactoylglutathionate(1-), also known as (R)-S-lactoylglutathionate anion, 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 (R)-S-Lactoylglutathionate(1-) is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Thumb
Synonyms
ValueSource
(R)-S-Lactoylglutathionic acid(1-)Generator
(R)-S-Lactoylglutathionate anionHMDB
(R)-S-LactoylglutathioneHMDB
(R)-S-Lactoylglutathionic acid anionHMDB
Chemical FormulaC13H21N3O8S
Average Molecular Weight379.38
Monoisotopic Molecular Weight379.104935822
IUPAC Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Traditional Name2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxypropanoyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)
InChI KeyVDYDCVUWILIYQF-UHFFFAOYSA-N
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
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Carboxylic acid
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.04 g/lALOGPS
LogP-1.89ALOGPS
Predicted Properties
PropertyValueSource
logP-2.9ALOGPS
logP-3.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area203.1 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity85.82 m³·mol⁻¹ChemAxon
Polarizability36.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1053
KEGG Compound IDNot Available
BioCyc IDS-LACTOYL-GLUTATHIONE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1083
PDB IDNot Available
ChEBI ID57474
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available