Showing metabocard for Ile-Val-Val (BMDB0062560)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:49:31 UTC
Update Date2020-03-13 17:36:50 UTC
MCDB ID BMDB0062560
Secondary Accession Numbers
  • BMDB62560
Metabolite Identification
Common NameIle-Val-Val
DescriptionIle-val-val belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ile-val-val is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoateGenerator
Chemical FormulaC16H31N3O4
Average Molecular Weight329.441
Monoisotopic Molecular Weight329.23145649
IUPAC Name2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid
Traditional Name2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O
InChI Identifier
InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)
InChI KeyYHFPHRUWZMEOIX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Isoleucine or derivatives
  • Valine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organonitrogen compound
  • Organooxygen 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-0.85ALOGPS
logP0.47ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area128.5 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity87.72 m³·mol⁻¹ChemAxon
Polarizability36.63 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015i-9667000000-13119c8c9c7bee9508e82019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-9300000000-e90c9b212d231eaaae242019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0609-9100000000-67bb874c23390edfb73b2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0259000000-8f3895f7ec6088e72def2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-2964000000-e6f818321c716683a8f82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0300-9800000000-764878dcd06297647e422019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0019000000-37f241a913a6e5c516902021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9744000000-06ed5cf33d1c6bc9129e2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-e5e495591564f005ddd32021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0349000000-60d6c6f7e973a371cc742021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1950000000-8161902b3f945846a1c72021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-6900000000-97ec463467ad0977aa202021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304801
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098387
KNApSAcK IDNot Available
Chemspider ID16572271
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18221977
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]