EDIN (CHEM044816)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:48 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044816
Identification
Common NameEDIN
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4S)-4-Amino-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
Chemical FormulaC19H31N5O10
Average Molecular Mass489.482 g/mol
Monoisotopic Mass489.207 g/mol
CAS Registry NumberNot Available
IUPAC Name(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES[H][C@](N)(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CC(O)=N)C(O)=O)[C@@]([H])(C)CC
InChI IdentifierInChI=1S/C19H31N5O10/c1-3-8(2)15(18(32)23-11(19(33)34)6-12(21)25)24-17(31)10(7-14(28)29)22-16(30)9(20)4-5-13(26)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t8-,9-,10-,11-,15-/m0/s1
InChI KeyVGUYHHRYNLVQAV-DMZJWBPISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Acyl-l-homoserine
  • Acyl-homoserine
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Gamma amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • Fatty acyl
  • Amino acid
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.14 g/LALOGPS
logP-1.5ALOGPS
logP-2.6ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.83ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area279.77 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity123.17 m³·mol⁻¹ChemAxon
Polarizability47.53 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0kml-0212900000-8c7375d08860a9854178Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8i-5942300000-51f8f604ec595b3a422cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-9820000000-e4295f9bb00b0becdb69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00g0-0001900000-5f428011fe97a0e83437Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-3212900000-158b2030b6b7cd24894fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9723000000-a29b63f3e37a17148846Spectrum
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 IDNot Available
FooDB IDNot Available
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