Benzylpenicilloyl Polylysine (CHEM022198)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:23:30 UTC
Update Date2016-11-09 01:17:26 UTC
Accession NumberCHEM022198
Identification
Common NameBenzylpenicilloyl Polylysine
ClassSmall Molecule
DescriptionBenzylpenicilloyl polylysine is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. The quantitation of in vitro IgE antibodies to the benzylpenicilloyl determinant is a useful tool for evaluating allergic subjects.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzylpenicilloyl g polylysineChEBI, MeSH
Benzylpenicilloyl-polylysineChEBI
Penicilloyl polylysineChEBI
Penicilloyl-polylysineChEBI
bpo-OligolysineMeSH
Benzylpenicilloyl-g-polylysineMeSH
Benzylpenicilloyl-poly-L-lysineChEBI
BPO-PLLChEBI
(2R)-2,6-Diaminohexanoate
(2R,4S)-2-({[(5R)-5-amino-5-carboxypentyl]-C-hydroxycarbonimidoyl}[(1-hydroxy-2-phenylethylidene)amino]methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
Chemical FormulaC28H46N6O8S
Average Molecular Mass626.765 g/mol
Monoisotopic Mass626.310 g/mol
CAS Registry Number2642-55-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1
InChI KeyIMPVZRLKKKXMKQ-SGDOCVTFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • Alpha-amino acid
  • D-alpha-amino acid
  • Phenylacetamide
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Thiazolidine
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Dialkylthioether
  • Secondary amine
  • Hemithioaminal
  • Thioether
  • Carboxylic acid
  • Azacycle
  • Secondary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External Descriptors
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 Solubility0.066 g/LALOGPS
logP-0.89ALOGPS
logP-3.8ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.04ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area170.85 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity122.22 m³·mol⁻¹ChemAxon
Polarizability50.31 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9000220000-2a5ecd3d8a03aedd140aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-0db0b081c7a44f14a383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-0db0b081c7a44f14a383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-0db0b081c7a44f14a383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000009000-95e6dc46b7120cf14893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000009000-95e6dc46b7120cf14893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000009000-95e6dc46b7120cf14893Spectrum
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 IDDB00895
HMDB IDHMDB0015032
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzylpenicilloyl polylysine
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID45266800
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available