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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-07 18:59:18 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240441
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyphenylacetic acid sulfate
Description2-Hydroxyphenylacetic acid sulfate, also known as 2-[2-(sulfooxy)phenyl]acetate, 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 2-Hydroxyphenylacetic acid sulfate.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxyphenylacetate sulfateGenerator
2-Hydroxyphenylacetate sulphateGenerator
2-Hydroxyphenylacetic acid sulfuric acidGenerator
2-Hydroxyphenylacetic acid sulphuric acidGenerator
2-[2-(Sulfooxy)phenyl]acetateHMDB
2-[2-(Sulphooxy)phenyl]acetateHMDB
2-[2-(Sulphooxy)phenyl]acetic acidHMDB
Chemical FormulaC8H8O6S
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.004159152
IUPAC Name2-[2-(sulfooxy)phenyl]acetic acid
Traditional Name[2-(sulfooxy)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H8O6S/c9-8(10)5-6-3-1-2-4-7(6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChI KeySXQLBARVXZQRLB-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
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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-0.87ALOGPS
logP0.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability19.72 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
DeepCCS[M+H]+141.02330932474
DeepCCS[M-H]-137.22630932474
DeepCCS[M-2H]-174.58530932474
DeepCCS[M+Na]+150.12330932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+153.232859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxyphenylacetic acid sulfateOC(=O)CC1=CC=CC=C1OS(O)(=O)=O3563.1Standard polar33892256
2-Hydroxyphenylacetic acid sulfateOC(=O)CC1=CC=CC=C1OS(O)(=O)=O1690.5Standard non polar33892256
2-Hydroxyphenylacetic acid sulfateOC(=O)CC1=CC=CC=C1OS(O)(=O)=O2012.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O1915.9Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O1960.6Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1940.5Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2093.8Standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2696.0Standard polar33892256
2-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O2170.3Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O2192.5Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2401.7Semi standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2614.6Standard non polar33892256
2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2790.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyphenylacetic acid 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 - 2-Hydroxyphenylacetic acid sulfate 10V, Negative-QTOFsplash10-000i-0960000000-e24ecf94c6a9dbf8f1f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 20V, Negative-QTOFsplash10-000i-1900000000-eda492694eb0b9a36f342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 40V, Negative-QTOFsplash10-001r-9710000000-46c4a3396a975a5f8f912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 10V, Positive-QTOFsplash10-0159-0290000000-58618ef13268f2761be32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 20V, Positive-QTOFsplash10-0a4i-0920000000-67efecdfbf21a543d6f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 40V, Positive-QTOFsplash10-0a4i-2900000000-22026d2f5f945cfc94492021-09-24Wishart 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 IDFDB093598
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound141909252
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