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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:10:53 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341436
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyrosine methyl ester 4-sulfate
DescriptionTyrosine methyl ester 4-sulfate belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Tyrosine methyl ester 4-sulfate.
Structure
Thumb
Synonyms
ValueSource
Tyrosine methyl ester 4-sulfuric acidGenerator
Tyrosine methyl ester 4-sulphateGenerator
Tyrosine methyl ester 4-sulphuric acidGenerator
Chemical FormulaC10H13NO6S
Average Molecular Weight275.28
Monoisotopic Molecular Weight275.046358317
IUPAC Name[4-(2-amino-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid
Traditional Name[4-(2-amino-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)
InChI KeyVBDFIILFQPTRLI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Alpha-amino acid ester
  • Phenylsulfate
  • Amphetamine or derivatives
  • Arylsulfate
  • Phenoxy compound
  • Fatty acid ester
  • Aralkylamine
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Fatty acyl
  • Organic sulfuric acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP-0.56ChemAxon
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)6.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area115.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.86 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2590969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3344368
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 References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]