Showing metabocard for Leucylleucine (BMDB0063968)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:33:01 UTC
Update Date2020-04-22 15:56:15 UTC
BMDB IDBMDB0063968
Secondary Accession Numbers
  • BMDB63968
Metabolite Identification
Common NameLeucylleucine
DescriptionLeucylleucine, also known as LL or H-L-leu-L-leu-OH, 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 a significant number of articles have been published on Leucylleucine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
H-L-Leu-L-leu-OHChEBI
H-Leu-leu-OHChEBI
L-Leu-L-leuChEBI
LLChEBI
LL DipeptideChEBI
L-L DipeptideHMDB
L-Leucyl-L-leucineHMDB
Leu-leuHMDB
Leucine leucine dipeptideHMDB
Leucine-leucine dipeptideHMDB
Leucylleucine monohydrochloride, (L-leu-L-leu)-isomerHMDB
Leucylleucine, (L-leu-D-leu)-isomerHMDB
Leucylleucine, (D-leu-D-leu)-isomerHMDB
Leucylleucine, (L-leu-L-leu)-isomerHMDB
L-Leucinyl-L-leucineHMDB
Leucinyl-leucineHMDB
Leucyl-leucineHMDB
N-L-Leucinyl-L-leucineHMDB
N-L-Leucyl-L-leucineHMDB
N-LeucinylleucineHMDB
N-LeucylleucineHMDB
LeucylleucineChEBI
Chemical FormulaC12H24N2O3
Average Molecular Weight244.335
Monoisotopic Molecular Weight244.178692641
IUPAC Name(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid
Traditional Nameleucyl-leucine
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChI KeyLCPYQJIKPJDLLB-UWVGGRQHSA-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
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary amine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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-0.86ALOGPS
logP-0.87ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.14 m³·mol⁻¹ChemAxon
Polarizability27.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000b-7090000000-09a4ae51d224ef58134eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000b-7090000000-09a4ae51d224ef58134eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000l-9000000000-f77b348bf5ada2258de7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d3fc86dcb525479679a5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-53c5211338e8ad335303View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9010000000-6fa0b46863aac2c40914View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9020000000-1bfd07dd678796e42209View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000i-9000000000-5cd53fff1fe6e8e9150fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9020000000-26984d95015e1667ed90View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-0090000000-eb25da76cb171db2edc5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000l-9000000000-84ed4443430bf1179c95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-0090000000-3a9b27807923baba1ad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0590000000-76619d9b95ec5a0f69efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-18a16687b283efd8677cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9300000000-8e65033a5281e403089eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3290000000-56f4948ff3444188ed4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-06a4cc17d15abe0335d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9000000000-7a1d1b7f683060368161View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028933
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111960
KNApSAcK IDC00038887
Chemspider ID69263
KEGG Compound IDC11332
BioCyc IDL-LEUCYL-L-LEUCINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76807
PDB IDNot Available
ChEBI ID73531
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available