Showing metabocard for 3-Chlorotyrosine (BMDB0001885)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:36 UTC
Update Date2020-05-11 20:19:51 UTC
BMDB IDBMDB0001885
Secondary Accession Numbers
  • BMDB01885
Metabolite Identification
Common Name3-Chlorotyrosine
Description3-Chlorotyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 a significant number of articles have been published on 3-Chlorotyrosine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Chloro-L-tyrosineHMDB
ChlorotyrosineHMDB
L-(8CI)-3-chloro-tyrosineHMDB
MonochlorotyrosineHMDB
3-Chlorotyrosine, (L)-isomerHMDB
3-Chlorotyrosine hydrochloride, (L)-isomerHMDB
2-Amino-3-(3-chloro-4-hydroxyphenyl)propanoateHMDB
Chemical FormulaC9H10ClNO3
Average Molecular Weight215.634
Monoisotopic Molecular Weight215.034920898
IUPAC Name2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
Traditional Namemonochlorotyrosine
CAS Registry Number7423-93-0
SMILES
NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
InChI KeyACWBBAGYTKWBCD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • 2-chlorophenol
  • 2-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Chlorobenzene
  • Phenol
  • Aralkylamine
  • Aryl halide
  • Benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organohalogen compound
  • Primary aliphatic amine
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ALOGPS
logP-0.89ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.9 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Leukocyte
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LeukocyteExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001885
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022723
KNApSAcK IDNot Available
Chemspider ID106510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6369
PubChem Compound119226
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceBouchilloux, Simone. Chlorination of L-tyrosine. Bulletin de la Societe de Chimie Biologique (1955), 37 255-8.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available