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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 15:36:07 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240532
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydroxytyrosol 4'-sulfate
DescriptionHydroxytyrosol 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 Hydroxytyrosol 4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Hydroxytyrosol 4'-sulfuric acidGenerator
Hydroxytyrosol 4'-sulphateGenerator
Hydroxytyrosol 4'-sulphuric acidGenerator
Hydroxy tyrosol 4-sulfuric acidHMDB
Hydroxy tyrosol 4-sulphateHMDB
Hydroxy tyrosol 4-sulphuric acidHMDB
Chemical FormulaC8H10O6S
Average Molecular Weight234.22
Monoisotopic Molecular Weight234.019809216
IUPAC Name[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
Traditional Name[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
InChI KeyVNPXBLBTQUFCHO-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
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Sulfuric acid ester
  • Monocyclic benzene moiety
  • Sulfate-ester
  • Sulfuric acid monoester
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP-1.2ALOGPS
logP-0.91ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.58 m³·mol⁻¹ChemAxon
Polarizability21.02 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
DeepCCS[M+H]+151.35230932474
DeepCCS[M-H]-148.99430932474
DeepCCS[M-2H]-181.9930932474
DeepCCS[M+Na]+157.44530932474
AllCCS[M+H]+150.132859911
AllCCS[M+H-H2O]+146.232859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.732859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-146.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydroxytyrosol 4'-sulfateOCCC1=CC(O)=C(OS(O)(=O)=O)C=C13836.0Standard polar33892256
Hydroxytyrosol 4'-sulfateOCCC1=CC(O)=C(OS(O)(=O)=O)C=C11910.4Standard non polar33892256
Hydroxytyrosol 4'-sulfateOCCC1=CC(O)=C(OS(O)(=O)=O)C=C12067.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxytyrosol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O)=C12097.8Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O2123.1Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1O2097.0Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12129.5Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TMS,isomer #2C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12078.5Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C2103.4Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12116.7Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12312.3Standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12610.7Standard polar33892256
Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O)=C12355.1Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O2375.8Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1O2335.1Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12619.6Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12567.6Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2589.9Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12813.2Semi standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13087.5Standard non polar33892256
Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12832.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxytyrosol 4'-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxytyrosol 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 - Hydroxytyrosol 4'-sulfate 10V, Positive-QTOFsplash10-000i-0790000000-cf1ec11801544a4c40d62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 20V, Positive-QTOFsplash10-000i-0910000000-0718bd3eeac98bc93c6a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 40V, Positive-QTOFsplash10-0a4i-2900000000-1ce82cd126dfbc2d4a802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 10V, Negative-QTOFsplash10-001i-0090000000-eca90ea63f53424bf9732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 20V, Negative-QTOFsplash10-014j-5090000000-d5ec70ec27442f7398f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 40V, Negative-QTOFsplash10-0002-9000000000-ad289c211affd071653a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB093725
KNApSAcK IDNot Available
Chemspider ID35766725
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71749405
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available