DOPA sulfate (CHEM022518)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:38:18 UTC
Update Date2016-11-09 01:17:31 UTC
Accession NumberCHEM022518
Identification
Common NameDOPA sulfate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DOPA sulfuric acidGenerator
DOPA sulphateGenerator
DOPA sulphuric acidGenerator
3,4-Dihydroxy-L-phenylalanine 3-O-sulfateHMDB
3,4-Dihydroxy-L-phenylalanine 3-O-sulphateHMDB
3-(3-SulfO-4-hydroxy-phenyl)-L-alanineHMDB
3-(Sulfooxy)-L-tyrosineHMDB
L-3,4-Dihydroxyphenylalanine sulfateHMDB
L-3,4-Dihydroxyphenylalanine sulphateHMDB
L-3-Hydroxytyrosine 3-sulfateHMDB
L-3-Hydroxytyrosine 3-sulphateHMDB
L-Dopa 3-O-sulfateHMDB
L-Dopa 3-O-sulphateHMDB
(2S)-2-Amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoateGenerator, HMDB
(2S)-2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]propanoateGenerator, HMDB
(2S)-2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]propanoic acidGenerator, HMDB
Chemical FormulaC9H11NO7S
Average Molecular Mass277.251 g/mol
Monoisotopic Mass277.026 g/mol
CAS Registry Number96253-55-3
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
Traditional Name3-(sulfooxy)-L-tyrosine
SMILESN[C@@H](CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
InChI IdentifierInChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1
InChI KeySWJDFMNJUOJVPA-LURJTMIESA-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
  • Phenylsulfate
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Arylsulfate
  • L-alpha-amino acid
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.73 g/LALOGPS
logP-1.9ALOGPS
logP-0.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area147.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.07 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f8c-5690000000-a856b54d7bd7a3038c01Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-074l-4039200000-fe01cc2e4c0f244e9c56Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01si-0090000000-a4189fb487acef85a935Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0590000000-a75893140082c95dd225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-6950000000-7f1172fc8641df9602caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-866091a1a48401aca096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1940000000-374bd0822692b8e7cb7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fl1-9800000000-1f1a0bb1e73bee889583Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-8bcf3b538319997d2639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-1090000000-143d5e79c631360eea66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-7980000000-ab5d28a425162869ab46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h0r-0390000000-dd2ca3a157599e59b45cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0910000000-cde5b1641be6ecb736eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-1900000000-5ed55117776fef33789fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002028
FooDB IDFDB022806
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID155641
ChEBI IDNot Available
PubChem Compound ID178810
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Kuchel O, Buu NT, Edwards DJ: Alternative catecholamine pathways after tyrosine hydroxylase inhibition in malignant pheochromocytoma. J Lab Clin Med. 1990 Apr;115(4):449-53.
2. Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20.