phenylacetohydroximoyl-glutathione (CHEM042363)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:59:55 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042363
Identification
Common Namephenylacetohydroximoyl-glutathione
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[1-Carboxy-3-({1-[(carboxylatomethyl)-C-hydroxycarbonimidoyl]-2-({2-[cyclohexa-1,5-diene-3,4-bis(ylium)-1-yl]-1-(hydroxyimino)ethyl}sulphanyl)ethyl}carboximidato)propyl]azanidylGenerator
Chemical FormulaC18H20N4O7S
Average Molecular Mass436.440 g/mol
Monoisotopic Mass436.106 g/mol
CAS Registry NumberNot Available
IUPAC Name[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl}carbamoyl)propyl]azaniumyl
Traditional Name(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-{[1-(hydroxyimino)-2-phenylethyl]sulfanyl}ethyl]carbamoyl}propyl)ammonio
SMILES[N+]C(CCC(=O)NC(CSC(CC1=CC=CC=C1)=NO)C(=O)NCC([O-])=O)C([O-])=O
InChI IdentifierInChI=1S/C18H22N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/q+1/p-2
InChI KeyBECWZJBDSRKPJZ-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
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid salt
  • Sulfenyl compound
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.065 g/LALOGPS
logP-1ALOGPS
logP-2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)0.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area194.11 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity127.28 m³·mol⁻¹ChemAxon
Polarizability41.42 ųChemAxon
Number of Rings1ChemAxon
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, Negativesplash10-00xr-4308900000-06f10e65df889427db4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4901000000-872a36cf0bd35bd8f660Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00uu-5900000000-831c12930b3ccfca335eSpectrum
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 IDHMDB0304460
FooDB IDFDB031102
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