2,5-di-S-Glutathionyl caftaric acid (CHEM022949)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:45:12 UTC
Update Date2016-11-09 01:17:36 UTC
Accession NumberCHEM022949
Identification
Common Name2,5-di-S-Glutathionyl caftaric acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[(2E)-3-[2,5-bis({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioateGenerator
2-{[(2E)-3-[2,5-bis({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioateGenerator
2-{[(2E)-3-[2,5-bis({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acidGenerator
2,5-Di-S-glutathionyl caftarateGenerator
Chemical FormulaC33H42N6O21S2
Average Molecular Mass922.844 g/mol
Monoisotopic Mass922.184 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
Traditional Name2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
SMILESNC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50)(H,37,51)(H,38,40)(H,39,41)(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b6-1+
InChI KeyGZSQKAREDMZRNC-LZCJLJQNSA-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 or derivatives
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Alpha-amino acid amide
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Aryl thioether
  • Styrene
  • Catechol
  • Thiophenol ether
  • Sugar acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Fatty acid ester
  • Phenol
  • Alkylarylthioether
  • Alpha-hydroxy acid
  • Fatty amide
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Monosaccharide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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 Solubility0.16 g/LALOGPS
logP-2.3ALOGPS
logP-9.7ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area479.23 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity205.01 m³·mol⁻¹ChemAxon
Polarizability86.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0adi-2200001594-51c3ac69de87dc08ddadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100002450-83179dca536195e697a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000012220-d39bafa581ee789f1f0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2200003293-51e8820a8a516d3c12d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ugs-2110009231-3e8284530afeb71dfc11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-8971088300-9207e2a38ce1526ea152Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bvi-0000000291-3cde69195514e67a484eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i1-0000005951-9e56b47919cba38ebb2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000220-163cb66dd02fd7af259cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1000000091-496edb1319b611b88468Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-4830003190-8290c6a7fa40fd1e724aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900002010-1d0339ee1ac29bb804a8Spectrum
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 IDHMDB0301711
FooDB IDFDB000242
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