Showing metabocard for Lysyl-Lysine (BMDB0062249)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:22:43 UTC
Update Date2020-03-13 17:34:59 UTC
MCDB ID BMDB0062249
Secondary Accession Numbers
  • BMDB62249
Metabolite Identification
Common NameLysyl-Lysine
DescriptionLysyl-lysine, also known as K-K dipeptide or L-lys-L-lys, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Lysyl-lysine is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Lys-L-lysMeSH
L-Lysyl-L-lysineMeSH
Lys-lysMeSH
DilysineMeSH
Lysyllysine dihydrochlorideMeSH
Lysyllysine hydrochlorideMeSH
Lysyllysine mono-trifluoroacetateMeSH
K-K DipeptideHMDB
KK DipeptideHMDB
Lysine lysine dipeptideHMDB
Lysine-lysine dipeptideHMDB
LysyllysineHMDB
6-Amino-2-[(2,6-diamino-1-hydroxyhexylidene)amino]hexanoateGenerator
Chemical FormulaC12H26N4O3
Average Molecular Weight274.3598
Monoisotopic Molecular Weight274.200490718
IUPAC Name6-amino-2-[(2,6-diamino-1-hydroxyhexylidene)amino]hexanoic acid
Traditional Name6-amino-2-[(2,6-diamino-1-hydroxyhexylidene)amino]hexanoic acid
CAS Registry NumberNot Available
SMILES
NCCCCC(N)C(O)=NC(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)
InChI KeyNVGBPTNZLWRQSY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxygen 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-2.4ALOGPS
logP-5.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)10.56ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area147.95 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity72.94 m³·mol⁻¹ChemAxon
Polarizability30.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9660000000-12972b335f93deaf07352017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ff0-9321000000-a7311d3218b51d3a3c542017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0290000000-1d218dfdbf796ea444212017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w30-4960000000-7318579e5bce9b55c3ee2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9300000000-cb67cad0255dbc39a54d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-e4e9072dc9e178a74da42017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0890000000-4a740a3c7cb144e5c6d82017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-6900000000-fa0466673f88c756859d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-6f6db3537c101497775f2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fas-9640000000-9607a6dcd5a81fbec7fe2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9200000000-237fd6f9b06e996882812021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f4342255d9220cc79def2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-2e4b7974d48995ebcb562021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-3f6c2665db3817b420082021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304785
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098215
KNApSAcK IDNot Available
Chemspider ID3499731
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4293571
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]