Showing metabocard for Valylmethionine (BMDB0064143)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:43:18 UTC
Update Date2020-04-22 15:57:21 UTC
BMDB IDBMDB0064143
Secondary Accession Numbers
  • BMDB64143
Metabolite Identification
Common NameValylmethionine
DescriptionValylmethionine, also known as VM or L-val-L-met, 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. Based on a literature review a significant number of articles have been published on Valylmethionine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Val-L-metChEBI
Valyl-methionineChEBI
VMChEBI
L-Valyl-L-methionineHMDB
N-L-Valyl-L-methionineHMDB
N-ValylmethionineHMDB
V-m DipeptideHMDB
VM DipeptideHMDB
Val-metHMDB
Valine methionine dipeptideHMDB
Valine-methionine dipeptideHMDB
ValylmethionineChEBI
Chemical FormulaC10H20N2O3S
Average Molecular Weight248.34
Monoisotopic Molecular Weight248.119463686
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid
CAS Registry NumberNot Available
SMILES
CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O
InChI Identifier
InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChI KeyYSGSDAIMSCVPHG-YUMQZZPRSA-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
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Valine or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Thia fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • N-acyl-amine
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Amino acid or derivatives
  • Carboxylic acid
  • Dialkylthioether
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Thioether
  • Amine
  • Organic zwitterion
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • 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-0.93ALOGPS
logP-1.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.88 m³·mol⁻¹ChemAxon
Polarizability26.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029133
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112135
KNApSAcK IDNot Available
Chemspider ID5361146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6993038
PDB IDNot Available
ChEBI ID75015
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available