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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 13:06:47 UTC
Update Date2020-11-09 23:17:55 UTC
HMDB IDHMDB0004148
Secondary Accession Numbers
  • HMDB04148
Metabolite Identification
Common NameDopamine 4-sulfate
DescriptionDopamine 4-sulfate is one of the metabolic products of the endogenous catecholamine dopamine which have also been implicated as intermediate in noradrenaline biosynthesis. In human blood circulation endogenous dopamine exists predominantly in the sulfated form and dopamine sulfate accounts for more than 90% of all dopamine. Sulfonation is the most important metabolic pathway that interferes with the binding of dopamine to its receptors. Dopamine-4-O-sulfate has concentrations about a 10th of those of the regioisomer dopamine-3-O-sulfate. It is believed that the vast majority of circulating dopamine sulfate originates in the upper gastrointestinal tract, and indeed that is the main site of expression of the enzyme responsible for its formation. Aryl sulfotransferase (SULT1A3, EC 2.8.2.1) is an enzyme that catalyzes the sulfonation of many endogenous and exogenous phenols and catechols; the most important endogenous substrate is dopamine. SULT1A3 strongly favors the 3-hydroxy group of dopamine over the 4-hydroxy group and may indeed be primarily responsible for the difference between the circulating levels of dopamine sulfates in human blood. (PMID: 17548063 ).
Structure
Data?1582752300
Synonyms
ValueSource
3-Hydroxytyramine-4-O-sulfateChEBI
3-Hydroxytyramine-4-O-sulphateChEBI
4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfate)ChEBI
[4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acidChEBI
Dopamine 4-monosulfateChEBI
Dopamine 4-O-sulphateChEBI
3-Hydroxytyramine-4-O-sulfuric acidGenerator
3-Hydroxytyramine-4-O-sulphuric acidGenerator
4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfuric acid)Generator
4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulphate)Generator
4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulphuric acid)Generator
[4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonateGenerator
[4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonateGenerator
[4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonic acidGenerator
Dopamine 4-monosulfuric acidGenerator
Dopamine 4-monosulphateGenerator
Dopamine 4-monosulphuric acidGenerator
Dopamine 4-O-sulfateGenerator
Dopamine 4-O-sulfuric acidGenerator
Dopamine 4-O-sulphuric acidGenerator
Dopamine 4-sulfuric acidGenerator
Dopamine 4-sulphateGenerator
Dopamine 4-sulphuric acidGenerator
Dopamine 4-sulfateChEBI
Chemical FormulaC8H11NO5S
Average Molecular Weight233.242
Monoisotopic Molecular Weight233.035793157
IUPAC Name[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid
Traditional Namedopamine 4-O-sulfate
CAS Registry Number38339-02-5
SMILES
NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1
InChI Identifier
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
InChI KeyDEKNNWJXAQTLFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenethylamine
  • Phenoxy compound
  • 2-arylethylamine
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Amine
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point265 - 270.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.76 g/LALOGPS
logP-1.2ALOGPS
logP-0.054ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)9.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.24 m³·mol⁻¹ChemAxon
Polarizability21.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.58931661259
DarkChem[M-H]-148.08731661259
DeepCCS[M+H]+152.35230932474
DeepCCS[M-H]-149.99430932474
DeepCCS[M-2H]-183.10430932474
DeepCCS[M+Na]+158.44530932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+146.732859911
AllCCS[M+NH4]+154.032859911
AllCCS[M+Na]+155.132859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-147.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dopamine 4-sulfateNCCC1=CC=C(OS(O)(=O)=O)C(O)=C13628.7Standard polar33892256
Dopamine 4-sulfateNCCC1=CC=C(OS(O)(=O)=O)C(O)=C12176.6Standard non polar33892256
Dopamine 4-sulfateNCCC1=CC=C(OS(O)(=O)=O)C(O)=C12105.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dopamine 4-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O2139.3Semi standard non polar33892256
Dopamine 4-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1O2097.2Semi standard non polar33892256
Dopamine 4-sulfate,1TMS,isomer #3C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O)=C12235.7Semi standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C2134.7Semi standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C2257.5Standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C3081.9Standard polar33892256
Dopamine 4-sulfate,2TMS,isomer #2C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12232.0Semi standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #2C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12380.9Standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #2C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12958.9Standard polar33892256
Dopamine 4-sulfate,2TMS,isomer #3C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12203.0Semi standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #3C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12327.6Standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #3C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C13004.6Standard polar33892256
Dopamine 4-sulfate,2TMS,isomer #4C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C2393.4Semi standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #4C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C2462.3Standard non polar33892256
Dopamine 4-sulfate,2TMS,isomer #4C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C3212.8Standard polar33892256
Dopamine 4-sulfate,3TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12219.5Semi standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12437.2Standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12750.7Standard polar33892256
Dopamine 4-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O2378.4Semi standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O2561.6Standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O2836.4Standard polar33892256
Dopamine 4-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O2362.2Semi standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O2576.2Standard non polar33892256
Dopamine 4-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O2900.7Standard polar33892256
Dopamine 4-sulfate,4TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2405.6Semi standard non polar33892256
Dopamine 4-sulfate,4TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2632.5Standard non polar33892256
Dopamine 4-sulfate,4TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2693.2Standard polar33892256
Dopamine 4-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O2374.1Semi standard non polar33892256
Dopamine 4-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1O2332.3Semi standard non polar33892256
Dopamine 4-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O)=C12499.2Semi standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2599.3Semi standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2789.5Standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3117.8Standard polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12745.2Semi standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12866.8Standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13074.2Standard polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12707.8Semi standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12846.5Standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13061.7Standard polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C2877.4Semi standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C2926.6Standard non polar33892256
Dopamine 4-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C3209.6Standard polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12938.7Semi standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13204.4Standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12974.9Standard polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3119.6Semi standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3267.5Standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3021.6Standard polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3091.5Semi standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3310.1Standard non polar33892256
Dopamine 4-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3041.7Standard polar33892256
Dopamine 4-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3324.8Semi standard non polar33892256
Dopamine 4-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3593.4Standard non polar33892256
Dopamine 4-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2951.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dopamine 4-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9640000000-1b7fc3a7c37ad38d60c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dopamine 4-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0089-8190000000-a63f7b3ef089830280b52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dopamine 4-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 10V, Positive-QTOFsplash10-0159-0190000000-73289d25e4e81f1b6ed42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 20V, Positive-QTOFsplash10-014r-1950000000-98b6fd0f26a4b893956b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 40V, Positive-QTOFsplash10-0v03-9300000000-b10c4dac22ab4bc8123a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 10V, Negative-QTOFsplash10-001i-0090000000-1438103684ac3976060c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 20V, Negative-QTOFsplash10-0udi-1930000000-4b0cf6044b09ae5876b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 40V, Negative-QTOFsplash10-0f8i-5900000000-9074ff50da31657737a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 10V, Positive-QTOFsplash10-014i-0590000000-cf9c17a3e9b51fe8c0802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 20V, Positive-QTOFsplash10-000i-0900000000-d065fb08daf55d34f65f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 40V, Positive-QTOFsplash10-0159-4900000000-8e934d3d09af5728f7222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 10V, Negative-QTOFsplash10-001i-0090000000-b5c60a607f4b8ffe83092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 20V, Negative-QTOFsplash10-001j-5190000000-adbc1f8377329fa36b5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dopamine 4-sulfate 40V, Negative-QTOFsplash10-0002-9000000000-5a053caf9d51b9e89e172021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0027 +/- 0.0003 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.025 +/- 0.004 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023320
KNApSAcK IDNot Available
Chemspider ID110461
KEGG Compound IDC13691
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123932
PDB IDNot Available
ChEBI ID34729
Food Biomarker OntologyNot Available
VMH IDDOPA4SF
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLernhardt U; Strobel G; Schell H; Werle E; Weicker H Modified syntheses of dopamine-4-sulfate, epinephrine-3-sulfate, and norepinephrine-3-sulfate: determination of the position of the sulfate group by 1H-NMR spectroscopy. International journal of sports medicine (1988), 9 Suppl 2 S89-92.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Itaaho K, Alakurtti S, Yli-Kauhaluoma J, Taskinen J, Coughtrie MW, Kostiainen R: Regioselective sulfonation of dopamine by SULT1A3 in vitro provides a molecular explanation for the preponderance of dopamine-3-O-sulfate in human blood circulation. Biochem Pharmacol. 2007 Aug 1;74(3):504-10. Epub 2007 May 10. [PubMed:17548063 ]

Enzymes

General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P50224
Molecular weight:
34195.96