Showing metabocard for Valyl-Leucine (BMDB0062268)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:24:19 UTC
Update Date2020-03-13 17:35:10 UTC
MCDB ID BMDB0062268
Secondary Accession Numbers
  • BMDB62268
Metabolite Identification
Common NameValyl-Leucine
DescriptionValyl-leucine, also known as V-L dipeptide or val-leu, 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. Valyl-leucine is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-Valyl-L-leucineHMDB
V-L DipeptideHMDB
Val-leuHMDB
Valine leucine dipeptideHMDB
Valine-leucine dipeptideHMDB
ValylleucineHMDB
VL DipeptideHMDB
2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoateGenerator
Chemical FormulaC11H22N2O3
Average Molecular Weight230.304
Monoisotopic Molecular Weight230.16304258
IUPAC Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid
Traditional Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N=C(O)C(N)C(C)C)C(O)=O
InChI Identifier
InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChI KeyXCTHZFGSVQBHBW-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
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • 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-2.1ALOGPS
logP-0.62ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.99 m³·mol⁻¹ChemAxon
Polarizability25.43 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, Positivesplash10-00di-9400000000-eb8e37cbe57eaa1158fb2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9210000000-42f911984d1fbc18ea7f2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01x0-7590000000-e47664b6fe93e2aad1172017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9100000000-89ff321bceb4bcd9f29b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-af416d0877518420254f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0390000000-c235cdb3cbf6934409292017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0410-4930000000-b66382dd3f905150d9fb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008c-9300000000-bd1a7ce85c4baa8a96b52017-09-01View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0029131
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound352039
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hagi T, Kobayashi M, Nomura M: Metabolome analysis of milk fermented by gamma-aminobutyric acid-producing Lactococcus lactis. J Dairy Sci. 2016 Feb;99(2):994-1001. doi: 10.3168/jds.2015-9945. Epub 2015 Dec 10. [PubMed:26686724 ]