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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:42:44 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041785
Secondary Accession Numbers
  • HMDB41785
Metabolite Identification
Common NameTyrosol 4-sulfate
DescriptionTyrosol 4-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Tyrosol 4-sulfate.
Structure
Data?1563863702
Synonyms
ValueSource
Tyrosol 4-sulfuric acidGenerator
Tyrosol 4-sulphateGenerator
Tyrosol 4-sulphuric acidGenerator
[4-(2-Hydroxyethyl)phenyl]oxidanesulfonateHMDB
[4-(2-Hydroxyethyl)phenyl]oxidanesulphonateHMDB
[4-(2-Hydroxyethyl)phenyl]oxidanesulphonic acidHMDB
Chemical FormulaC8H10O5S
Average Molecular Weight218.227
Monoisotopic Molecular Weight218.02489412
IUPAC Name[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
Traditional Name[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCCC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)
InChI KeyVCRXMIQBQGCAAL-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
  • Tyrosol derivative
  • Phenoxy compound
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
Water Solubility2.34 g/LALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.6 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.30931661259
DarkChem[M-H]-144.92731661259
DeepCCS[M+H]+145.60830932474
DeepCCS[M-H]-143.2530932474
DeepCCS[M-2H]-178.19730932474
DeepCCS[M+Na]+153.56530932474
AllCCS[M+H]+146.732859911
AllCCS[M+H-H2O]+142.732859911
AllCCS[M+NH4]+150.432859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tyrosol 4-sulfateOCCC1=CC=C(OS(O)(=O)=O)C=C13324.8Standard polar33892256
Tyrosol 4-sulfateOCCC1=CC=C(OS(O)(=O)=O)C=C11770.8Standard non polar33892256
Tyrosol 4-sulfateOCCC1=CC=C(OS(O)(=O)=O)C=C11900.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tyrosol 4-sulfate,1TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C=C11947.7Semi standard non polar33892256
Tyrosol 4-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C11955.8Semi standard non polar33892256
Tyrosol 4-sulfate,2TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11966.9Semi standard non polar33892256
Tyrosol 4-sulfate,2TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12047.2Standard non polar33892256
Tyrosol 4-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C=C12200.8Semi standard non polar33892256
Tyrosol 4-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C12218.1Semi standard non polar33892256
Tyrosol 4-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12438.3Semi standard non polar33892256
Tyrosol 4-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12544.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosol 4-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-1910000000-feba45c690b29b05d6852017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosol 4-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0fg9-9850000000-ca6ab30aaeafff4028342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosol 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 - Tyrosol 4-sulfate 10V, Positive-QTOFsplash10-0uxr-0190000000-f02ddffe9896f8e431b42017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Positive-QTOFsplash10-0uk9-1940000000-58d10b27c83f4c9847902017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Positive-QTOFsplash10-0udi-9810000000-8fe5bbbc22d8c7120f272017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Negative-QTOFsplash10-014i-0690000000-df371b93f6bb5612d5e22017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Negative-QTOFsplash10-05n0-0910000000-0f347c19f99d018b8f742017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Negative-QTOFsplash10-067l-5900000000-3941dcde7f8f4df97ad82017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Positive-QTOFsplash10-0gb9-0090000000-07bf3c6ff314a87b70c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Positive-QTOFsplash10-0l6r-7960000000-2786d1ba05b7bb03bd4b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Positive-QTOFsplash10-00kf-9400000000-3cd5f3637626e2a9b7a02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Negative-QTOFsplash10-014i-0090000000-bb132a05652fc42f35b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Negative-QTOFsplash10-00kb-9340000000-4cc27ab3b621bb45d8272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Negative-QTOFsplash10-0002-9000000000-7ef5470f42d234e8e8a92021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>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 IDFDB029960
KNApSAcK IDNot Available
Chemspider ID30777652
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102186806
PDB IDNot Available
ChEBI ID174103
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]