Showing metabocard for Arg-Thr-Lys-Arg (BMDB0062551)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:48:32 UTC
Update Date2020-03-13 17:36:45 UTC
MCDB ID BMDB0062551
Secondary Accession Numbers
  • BMDB62551
Metabolite Identification
Common NameArg-Thr-Lys-Arg
DescriptionArg-THR-lys-arg 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. Arg-THR-lys-arg is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[6-amino-2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyhexylidene]amino}-5-carbamimidamidopentanoateGenerator
Chemical FormulaC22H45N11O6
Average Molecular Weight559.673
Monoisotopic Molecular Weight559.355428213
IUPAC Name2-{[6-amino-2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyhexylidene]amino}-5-carbamimidamidopentanoic acid
Traditional Name2-{[6-amino-2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyhexylidene]amino}-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(N=C(O)C(N)CCCNC(N)=N)C(O)=NC(CCCCN)C(O)=NC(CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C22H45N11O6/c1-12(34)16(33-17(35)13(24)6-4-10-29-21(25)26)19(37)31-14(7-2-3-9-23)18(36)32-15(20(38)39)8-5-11-30-22(27)28/h12-16,34H,2-11,23-24H2,1H3,(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,25,26,29)(H4,27,28,30)
InChI KeyUPLCTTWJNCYYAW-UHFFFAOYSA-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Guanidine
  • Amino acid
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.8ALOGPS
logP-10ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)12.35ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area331.14 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity164.08 m³·mol⁻¹ChemAxon
Polarizability59.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ffx-0402190000-055a1b2eb869228994522019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0200-3914220000-4d09f00283f28d3bb2b62019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9812000000-7c83a5c8817819f211c82019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0avm-1110790000-040e40350f28856bf3e12019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aba-4211940000-262201e7e6841a63120e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9211000000-04da63ef35a2e7f6e3b32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-9f93a1d574b75cd8a6342021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-1590150000-9cbd19743093d3ee7f002021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-6931000000-b60e30378d4a62e120c12021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0012090000-30eadc907fa3b3633a7c2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r6-2622190000-a946268b745a51e1a59b2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0259-8900000000-d499e1cc8f506b57c2572021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304796
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098378
KNApSAcK IDNot Available
Chemspider ID16590664
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22650711
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]