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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:33:55 UTC
Update Date2022-09-22 18:35:11 UTC
HMDB IDHMDB0041646
Secondary Accession Numbers
  • HMDB41646
Metabolite Identification
Common Name2,4-Dihydroxyacetophenone 5-sulfate
Description2,4-Dihydroxyacetophenone 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. 2,4-Dihydroxyacetophenone 5-sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2,4-Dihydroxyacetophenone 5-sulfate.
Structure
Data?1563863686
Synonyms
ValueSource
2,4-Dihydroxyacetophenone 5-sulfuric acidGenerator
2,4-Dihydroxyacetophenone 5-sulphateGenerator
2,4-Dihydroxyacetophenone 5-sulphuric acidGenerator
(2-Acetyl-5-hydroxyphenyl)oxidanesulfonateHMDB
(2-Acetyl-5-hydroxyphenyl)oxidanesulphonateHMDB
(2-Acetyl-5-hydroxyphenyl)oxidanesulphonic acidHMDB
Chemical FormulaC8H8O6S
Average Molecular Weight232.211
Monoisotopic Molecular Weight232.004158678
IUPAC Name(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid
Traditional Name(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)
InChI KeyCOXWPCPYWFBNJH-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
  • Acetophenone
  • Phenoxy compound
  • Benzoyl
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • 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
PropertyValueSource
Water Solubility2.86 g/LALOGPS
logP-0.56ALOGPS
logP0.45ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.41 m³·mol⁻¹ChemAxon
Polarizability20.08 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]+151.01231661259
DarkChem[M-H]-146.67331661259
DeepCCS[M+H]+152.70230932474
DeepCCS[M-H]-150.30730932474
DeepCCS[M-2H]-183.57230932474
DeepCCS[M+Na]+158.64130932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.832859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxyacetophenone 5-sulfateCC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C13596.0Standard polar33892256
2,4-Dihydroxyacetophenone 5-sulfateCC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C11785.9Standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfateCC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C12138.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O2058.2Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #2CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C2049.4Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2029.1Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2165.3Standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O2317.3Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #2CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2302.1Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2522.4Semi standard non polar33892256
2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2691.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-1940000000-f982be53a1c8cebb4bc82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4390000000-3418ee8bbb3277fdee2c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 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 - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOFsplash10-001i-0190000000-ef66a8c33d040c510b342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOFsplash10-0gc9-0950000000-f858c94ef8320d4f64442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOFsplash10-066r-6910000000-371194abdc241f7751cd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOFsplash10-001i-0190000000-7b0d6a745034e621d5df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOFsplash10-0udi-0930000000-5078ba52ebd8cafbfa072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOFsplash10-0pb9-1900000000-0ed05c2ebe14c6c27af82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOFsplash10-001i-0090000000-8d0ba5b0a2cef835e98b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOFsplash10-001i-0390000000-a7888761dc836d3522dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOFsplash10-0l0l-7900000000-d20ddb35867c1a067ced2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOFsplash10-0ue9-0960000000-aa0101e600707841c1eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOFsplash10-0udr-1900000000-908dc4f06e8121866a402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOFsplash10-000l-9600000000-2ad5e8edaec69e41b9c22021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029801
KNApSAcK IDNot Available
Chemspider ID8832538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10657183
PDB IDNot Available
ChEBI ID143237
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 ]