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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:34:02 UTC
Update Date2022-03-07 02:57:06 UTC
HMDB IDHMDB0041648
Secondary Accession Numbers
  • HMDB41648
Metabolite Identification
Common Name2-Hydroxy-4-methoxyacetophenone 5-sulfate
Description2-Hydroxy-4-methoxyacetophenone 5-sulfate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-Hydroxy-4-methoxyacetophenone 5-sulfate.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxy-4-methoxyacetophenone 5-sulfuric acidGenerator
2-Hydroxy-4-methoxyacetophenone 5-sulphateGenerator
2-Hydroxy-4-methoxyacetophenone 5-sulphuric acidGenerator
(5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonateHMDB
(5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulphonateHMDB
(5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulphonic acidHMDB
Chemical FormulaC9H10O7S
Average Molecular Weight262.237
Monoisotopic Molecular Weight262.014723364
IUPAC Name(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
Traditional Name(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O
InChI Identifier
InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)
InChI KeyIFFSTUJRUZMSDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylsulfate
  • Arylsulfate
  • Methoxyphenol
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Aryl alkyl ketone
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029803
KNApSAcK IDNot Available
Chemspider ID8762910
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10587535
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 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 ]