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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-07 18:59:18 UTC
Update Date2020-11-09 23:30:45 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
Not 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(-0.87) g/LALOGPS
logP10(0.83) g/LChemAxon
logS10(-1.9) g/LALOGPS
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 Spectral Properties

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyphenylacetic acid sulfate,1TMS,#1C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O1915.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Hydroxyphenylacetic acid sulfate,1TMS,#2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O1960.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Hydroxyphenylacetic acid sulfate,1TBDMS,#1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O2170.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Hydroxyphenylacetic acid sulfate,1TBDMS,#2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O2192.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
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