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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
Data?1563863687
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
Not AvailableNot 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
Water Solubility2.51 g/LALOGPS
logP-0.44ALOGPS
logP0.94ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.88 m³·mol⁻¹ChemAxon
Polarizability22.94 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
DarkChem[M+H]+160.72631661259
DarkChem[M-H]-157.98531661259
DeepCCS[M+H]+155.27430932474
DeepCCS[M-H]-152.91630932474
DeepCCS[M-2H]-185.84330932474
DeepCCS[M+Na]+161.36730932474
AllCCS[M+H]+156.132859911
AllCCS[M+H-H2O]+152.432859911
AllCCS[M+NH4]+159.532859911
AllCCS[M+Na]+160.532859911
AllCCS[M-H]-149.832859911
AllCCS[M+Na-2H]-150.132859911
AllCCS[M+HCOO]-150.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methoxyacetophenone 5-sulfateCOC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O3699.3Standard polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfateCOC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O1871.7Standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfateCOC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O2153.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O2183.0Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TMS,isomer #2COC1=CC(O)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C2132.8Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C2151.6Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C2314.8Standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O2461.8Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TBDMS,isomer #2COC1=CC(O)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2404.5Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2663.1Semi standard non polar33892256
2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2851.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-2960000000-2b7b87f3678a4f43134d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-01bc-5495000000-c955817762c75b7dc7442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-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-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Positive-QTOFsplash10-03di-0090000000-21c4f800e9aeb15db43c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Positive-QTOFsplash10-02aj-1980000000-1917c9e69c3a5e7271f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Positive-QTOFsplash10-01ba-9610000000-fc234fbe77e9f555f2742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Negative-QTOFsplash10-03di-0090000000-415b572f462327809d5b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Negative-QTOFsplash10-02ai-0930000000-d1fc8ad3c1658047c3b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Negative-QTOFsplash10-015i-3900000000-69ec6b9925caa3a250482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Positive-QTOFsplash10-03di-0190000000-47f1cff4ff29c90945792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Positive-QTOFsplash10-0ue9-0910000000-12b1711388f89be013a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Positive-QTOFsplash10-00ke-9600000000-0e8f760f0ec2aa4d634a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Negative-QTOFsplash10-03di-0090000000-958349346db71f6545782021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Negative-QTOFsplash10-03dj-5090000000-9716a1613f6d673bb1612021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Negative-QTOFsplash10-0002-9200000000-813060a0086ff3869b1c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 ]