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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:36:14 UTC
Update Date2021-09-24 12:36:14 UTC
HMDB IDHMDB0304812
Secondary Accession NumbersNone
Metabolite Identification
Common NameVal-Phe-Val-Tyr
Description2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid 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. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid.
Structure
Thumb
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)propanoateGenerator
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+230.46532859911
AllCCS[M+H-H2O]+228.97332859911
AllCCS[M+Na]+232.19932859911
AllCCS[M+NH4]+231.81632859911
AllCCS[M-H]-219.33632859911
AllCCS[M+Na-2H]-221.34932859911
AllCCS[M+HCOO]-223.69932859911
DeepCCS[M+H]+214.30430932474
DeepCCS[M-H]-211.90930932474
DeepCCS[M-2H]-244.79230932474
DeepCCS[M+Na]+220.21730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Val-Phe-Val-Tyr,3TBDMS,isomer #13CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(=NC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C4259.7Semi standard non polar33892256
Val-Phe-Val-Tyr,3TBDMS,isomer #13CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(=NC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C3683.8Standard non polar33892256
Val-Phe-Val-Tyr,3TBDMS,isomer #13CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(=NC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C6069.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 10V, Positive-QTOFsplash10-05e9-7952570000-f1f34ba7705ebd6b26d32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 20V, Positive-QTOFsplash10-05gi-9841100000-96f84641bd70e63eabf32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 40V, Positive-QTOFsplash10-05fr-9410000000-7c1253733f31b3a69b3c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 10V, Negative-QTOFsplash10-004i-0221490000-abdc4749536bccfa4c402019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 20V, Negative-QTOFsplash10-0kx1-2964850000-38e9b7d1f1a96cbe5b7c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 40V, Negative-QTOFsplash10-014i-6940100000-7505f2849873b0ab9e452019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 10V, Negative-QTOFsplash10-004i-0201090000-ad83f6bc5d7eb7b34b802021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 20V, Negative-QTOFsplash10-016r-5971110000-8341d47bbf47a9b03d482021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 40V, Negative-QTOFsplash10-009y-4900000000-465ed17f543202851e7c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 10V, Positive-QTOFsplash10-004i-0634490000-816757a599737b870c1e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 20V, Positive-QTOFsplash10-0gi0-3943100000-7ca9449174e6a16c929b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Val-Phe-Val-Tyr 40V, Positive-QTOFsplash10-0avi-6960000000-c0f7895dda01153820e32021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available