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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-16 15:26:30 UTC
Update Date2021-09-14 15:44:51 UTC
HMDB IDHMDB0001474
Secondary Accession Numbers
  • HMDB01474
Metabolite Identification
Common Name3,4-Dihydroxyphenylglycol O-sulfate
Description3,4-Dihydroxyphenylglycol O-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3,4-Dihydroxyphenylglycol O-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4-dihydroxyphenylglycol O-sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylglycol O-sulfate.
Structure
Data?1582752204
Synonyms
ValueSource
3,4-Dihydroxyphenylglycol O-sulfuric acidGenerator
3,4-Dihydroxyphenylglycol O-sulphateGenerator
3,4-Dihydroxyphenylglycol O-sulphuric acidGenerator
3,4-Dihydroxyphenylethylene glycol sulfateHMDB
3,4-Dihydroxyphenylethylene glycol sulphateHMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonateGenerator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonateGenerator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonic acidGenerator, HMDB
Chemical FormulaC8H10O7S
Average Molecular Weight250.226
Monoisotopic Molecular Weight250.014723364
IUPAC Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
Traditional Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
CAS Registry Number3415-68-7
SMILES
OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)
InChI KeyMFYFKAXYRXODPL-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
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Secondary alcohol
  • 1,2-diol
  • Alcohol
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Aromatic alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility6.34 g/LALOGPS
logP-1.6ALOGPS
logP-1.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.79 m³·mol⁻¹ChemAxon
Polarizability21.88 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]+156.17531661259
DarkChem[M-H]-151.35531661259
AllCCS[M+H]+153.90932859911
AllCCS[M-H]-147.49832859911
DeepCCS[M+H]+155.41530932474
DeepCCS[M-H]-153.05730932474
DeepCCS[M-2H]-185.94330932474
DeepCCS[M+Na]+161.50830932474
AllCCS[M+H]+153.932859911
AllCCS[M+H-H2O]+150.232859911
AllCCS[M+NH4]+157.332859911
AllCCS[M+Na]+158.332859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-147.932859911
AllCCS[M+HCOO]-148.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dihydroxyphenylglycol O-sulfateOCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C14101.9Standard polar33892256
3,4-Dihydroxyphenylglycol O-sulfateOCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C12064.2Standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfateOCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C12234.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #1C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O)=C12239.6Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #2C[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O)C(O)=C12235.9Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #3C[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O2250.2Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #4C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(O)CO)C=C1O2278.9Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12182.0Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #2C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12239.0Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #3C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12232.9Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #4C[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2217.8Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #5C[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12211.8Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #6C[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C2274.0Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12188.5Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12179.2Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #3C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12234.0Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #4C[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2215.4Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12208.1Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12488.6Standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12677.0Standard polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O)=C12501.4Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O)C(O)=C12481.8Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O2503.9Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(O)CO)C=C1O2501.2Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12683.7Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12721.1Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12710.4Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O2703.2Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12686.2Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2724.5Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12905.8Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12885.5Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12929.8Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2899.4Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13103.1Semi standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13484.9Standard non polar33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12977.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00li-2980000000-8dbccde3d0b837075af12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate GC-MS (3 TMS) - 70eV, Positivesplash10-0ik9-3009200000-b6b442140a518428f6282017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-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 - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Positive-QTOFsplash10-0udi-0090000000-858b596ca21ec60cdeaf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Positive-QTOFsplash10-0ue9-0980000000-069448648e6ab15f14aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Positive-QTOFsplash10-0fna-7910000000-609904980859eeb21ba12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Negative-QTOFsplash10-0002-0090000000-7b5c9386359c245736dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Negative-QTOFsplash10-0ap0-0920000000-f46ee265b61a2a82b23d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Negative-QTOFsplash10-0a4i-3900000000-437e0ad6cc2ab8eaf4a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Positive-QTOFsplash10-0uyi-0590000000-f39c0eafd6940d11ba052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Positive-QTOFsplash10-0udi-0930000000-f58c2621ddda3c0ee2d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Positive-QTOFsplash10-00dj-2900000000-cfc2e5b82877e275ab3a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Negative-QTOFsplash10-001j-0090000000-1edb1f51372f030cccba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Negative-QTOFsplash10-01qi-0390000000-bf644633d26e6b4658882021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Negative-QTOFsplash10-0002-9000000000-c9e3f72719b392f6a99d2021-09-25Wishart 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 IDFDB022644
KNApSAcK IDNot Available
Chemspider ID17216128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833570
PDB IDNot Available
ChEBI ID166465
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. 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. [PubMed:12649306 ]
  2. Eisenhofer G, Aneman A, Hooper D, Rundqvist B, Friberg P: Mesenteric organ production, hepatic metabolism, and renal elimination of norepinephrine and its metabolites in humans. J Neurochem. 1996 Apr;66(4):1565-73. [PubMed:8627312 ]