Showing metabocard for Val-Phe-Val-Tyr (BMDB0062577)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:51:13 UTC
Update Date2020-03-13 17:36:59 UTC
MCDB ID BMDB0062577
Secondary Accession Numbers
  • BMDB62577
Metabolite Identification
Common NameVal-Phe-Val-Tyr
DescriptionVal-phe-val-tyr 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. Val-phe-val-tyr is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoateHMDB
Chemical FormulaC28H38N4O6
Average Molecular Weight526.634
Monoisotopic Molecular Weight526.27913496
IUPAC Name2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C(C)C)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C28H38N4O6/c1-16(2)23(29)26(35)30-21(14-18-8-6-5-7-9-18)25(34)32-24(17(3)4)27(36)31-22(28(37)38)15-19-10-12-20(33)13-11-19/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38)
InChI KeyHRJFPLCYTCOZOV-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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Valine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty amide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.4ALOGPS
logP2.42ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.32 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity143.16 m³·mol⁻¹ChemAxon
Polarizability56.36 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05e9-7952570000-f1f34ba7705ebd6b26d32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gi-9841100000-96f84641bd70e63eabf32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9410000000-7c1253733f31b3a69b3c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0221490000-abdc4749536bccfa4c402019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kx1-2964850000-38e9b7d1f1a96cbe5b7c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6940100000-7505f2849873b0ab9e452019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0201090000-ad83f6bc5d7eb7b34b802021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-5971110000-8341d47bbf47a9b03d482021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-009y-4900000000-465ed17f543202851e7c2021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0634490000-816757a599737b870c1e2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gi0-3943100000-7ca9449174e6a16c929b2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avi-6960000000-c0f7895dda01153820e32021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304812
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098401
KNApSAcK IDNot Available
Chemspider ID16733244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20052426
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 ]