2-S-Glutathionyl caftaric acid (CHEM022951)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:45:15 UTC
Update Date2016-11-09 01:17:36 UTC
Accession NumberCHEM022951
Identification
Common Name2-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-({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-({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-({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-S-Glutathionyl caftarateGenerator
Chemical FormulaC23H27N3O15S
Average Molecular Mass617.537 g/mol
Monoisotopic Mass617.116 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{[(2E)-3-(2-{[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-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
SMILESNC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+
InChI KeyFRUUTAANUZUTPG-QHHAFSJGSA-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
  • Pentacarboxylic acid or derivatives
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cysteine or derivatives
  • Coumaric acid or derivatives
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Aryl thioether
  • Thiophenol ether
  • Catechol
  • Styrene
  • Phenol
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sugar acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkylarylthioether
  • Fatty acid ester
  • 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 Solubility0.29 g/LALOGPS
logP-1.1ALOGPS
logP-4.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.67ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area320.41 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity137.38 m³·mol⁻¹ChemAxon
Polarizability56.6 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, Positivesplash10-0fk9-4411696000-7d36b29438beacf2bed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9202330000-8ee1a43a6e86ea0dbe4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9221000000-c4480624c637a8c55984Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00yi-2312291000-ef2b1fca5415640378a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0015-4596450000-7e7e4c9f0f9d29d1da9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-4592100000-bae959e051ff91c3be08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0012292000-fa830efb487f1acd754eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-0207930000-971ebbf052777c6ea77dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9410100000-42c9a1c38fb677959e64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-3010291000-ec024181e3a0741bbfa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-6900340000-b4172e1385a3fc697f0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-3ad23761b647ff689673Spectrum
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 IDHMDB0301713
FooDB IDFDB000246
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 ID117842555
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available