Showing metabocard for DOPA sulfate (BMDB0002028)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:09 UTC
Update Date2020-05-11 20:23:03 UTC
BMDB IDBMDB0002028
Secondary Accession Numbers
  • BMDB02028
Metabolite Identification
Common NameDOPA sulfate
DescriptionDOPA sulfate, also known as dopa sulphate, 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 very few articles have been published on DOPA sulfate.
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 Weight277.251
Monoisotopic Molecular Weight277.025622401
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
Traditional Name3-(sulfooxy)-L-tyrosine
CAS Registry Number96253-55-3
SMILES
N[C@@H](CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
InChI Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
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-1.9ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f8c-5690000000-a856b54d7bd7a3038c01View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-074l-4039200000-fe01cc2e4c0f244e9c56View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01si-0090000000-a4189fb487acef85a935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0590000000-a75893140082c95dd225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-6950000000-7f1172fc8641df9602caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-866091a1a48401aca096View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1940000000-374bd0822692b8e7cb7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fl1-9800000000-1f1a0bb1e73bee889583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-8bcf3b538319997d2639View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-1090000000-143d5e79c631360eea66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-7980000000-ab5d28a425162869ab46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h0r-0390000000-dd2ca3a157599e59b45cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0910000000-cde5b1641be6ecb736eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-1900000000-5ed55117776fef33789fView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002028
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022806
KNApSAcK IDNot Available
Chemspider ID155641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound178810
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available