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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:29:31 UTC
Update Date2022-09-22 18:35:04 UTC
HMDB IDHMDB0341172
Secondary Accession NumbersNone
Metabolite Identification
Common NameLys-Ala-Arg
DescriptionLys-Ala-Arg belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Lys-Ala-Arg.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H31N7O4
Average Molecular Weight373.458
Monoisotopic Molecular Weight373.243752506
IUPAC Name(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxypropylidene]amino}pentanoic acid
Traditional Name(2S)-5-carbamimidamido-2-{[(2S)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxypropylidene]amino}pentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCCCN)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C15H31N7O4/c1-9(21-13(24)10(17)5-2-3-7-16)12(23)22-11(14(25)26)6-4-8-20-15(18)19/h9-11H,2-8,16-17H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1
InChI KeyRVOMPSJXSRPFJT-DCAQKATOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Arginine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Amino acid
  • Guanidine
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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
  • Imine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-7.2ChemAxon
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)12.11ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area216.42 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.87 m³·mol⁻¹ChemAxon
Polarizability39.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145456564
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]