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Record Information
Version4.0
Creation Date2006-08-13 05:33:39 UTC
Update Date2017-10-23 19:04:09 UTC
HMDB IDHMDB0003831
Secondary Accession Numbers
  • HMDB03831
Metabolite Identification
Common NameBeta-Tyrosine
DescriptionThe use of tyrosine kinase receptor inhibitors is increasingly becoming a valuable therapeutic alternative in tumors carrying activated tyrosine kinase receptors. GMR beta tyrosine residues are not necessary for activation of the JAK/STAT pathway, or for proliferation, viability, or adhesion signaling in Ba/F3 cells, although tyrosine residues significantly affect the magnitude of the response. (PMID:10372132 ).
Structure
Thumb
Synonyms
ValueSource
3-amino-3-(4-Hydroxyphenyl)propanoateChEBI
3-amino-3-(4-Hydroxyphenyl)propionic acidChEBI
3-amino-3-(4-Hydroxyphenyl)propanoic acidGenerator
b-TyrosineGenerator
β-tyrosineGenerator
3-amino-3-(4-Hydroxyphenyl)propionateGenerator
Chemical FormulaC9H11NO3
Average Molecular Weight181.1885
Monoisotopic Molecular Weight181.073893223
IUPAC Name3-amino-3-(4-hydroxyphenyl)propanoic acid
Traditional Nameβ-tyrosine
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
InChI KeyJYPHNHPXFNEZBR-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Amine
  • Primary amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Tissue and substructures:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.18 g/LALOGPS
logP-2.3ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)10.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0006-1900000000-e6cd76a288eacae5023eView in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-014i-2891000000-281d75968af9edfb2910View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0006-1900000000-e6cd76a288eacae5023eView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-2891000000-281d75968af9edfb2910View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-beb881840da9d5bcd2b2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-02mu-6391000000-eda331bb1d786412f613View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-2be9f40006dda890b6efView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-0900000000-fc168e43eaa23c2aa333View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00ke-3900000000-3e0b15824a78ee98e01aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-6900000000-2b3346eb9919dd180b33View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014l-9600000000-b6414e38795b20978740View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0900000000-81b89aafb7cd7e5d10c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cka-0900000000-0155318fe8a84d505896View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-5900000000-bd1563f94e9fbcd98b17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-1b1ae165dcc788d3fc60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-0900000000-8197e48ea5d9dcc1453eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-9af9dd8af20bdd27be83View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue Location
  • Skeletal Muscle
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB023232
KNApSAcK IDNot Available
Chemspider ID389285
KEGG Compound IDC04368
BioCyc IDCPD-232
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6984
PubChem Compound440311
PDB IDNot Available
ChEBI ID16939
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bernard JR, Reeder DW, Herr HJ, Rivas DA, Yaspelkis BB 3rd: High-fat feeding effects on components of the CAP/Cbl signaling cascade in Sprague-Dawley rat skeletal muscle. Metabolism. 2006 Feb;55(2):203-12. [PubMed:16423627 ]
  2. Okuda K, Foster R, Griffin JD: Signaling domains of the beta c chain of the GM-CSF/IL-3/IL-5 receptor. Ann N Y Acad Sci. 1999 Apr 30;872:305-12; discussion 312-3. [PubMed:10372132 ]