Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:41:26 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240721
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-4-methoxybenzophenone sulfate
Description2-Hydroxy-4-methoxybenzophenone sulfate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-Hydroxy-4-methoxybenzophenone sulfate.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxy-4-methoxybenzophenone sulfuric acidGenerator
2-Hydroxy-4-methoxybenzophenone sulphateGenerator
2-Hydroxy-4-methoxybenzophenone sulphuric acidGenerator
Chemical FormulaC14H12O6S
Average Molecular Weight308.3
Monoisotopic Molecular Weight308.03545928
IUPAC Name(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid
Traditional Name(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)20-21(16,17)18)14(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18)
InChI KeyZWXJDELIUOMUOH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • Phenylsulfate
  • Arylsulfate
  • Anisole
  • Methoxybenzene
  • Aryl ketone
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ketone
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • 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
logP0.46ALOGPS
logP2.5ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.07 m³·mol⁻¹ChemAxon
Polarizability29.09 ųChemAxon
Number of Rings2ChemAxon
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]+168.38230932474
DeepCCS[M-H]-166.02430932474
DeepCCS[M-2H]-199.87130932474
DeepCCS[M+Na]+176.05330932474
AllCCS[M+H]+169.532859911
AllCCS[M+H-H2O]+166.432859911
AllCCS[M+NH4]+172.532859911
AllCCS[M+Na]+173.332859911
AllCCS[M-H]-162.832859911
AllCCS[M+Na-2H]-162.432859911
AllCCS[M+HCOO]-162.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methoxybenzophenone sulfateCOC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C14326.3Standard polar33892256
2-Hydroxy-4-methoxybenzophenone sulfateCOC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C12281.8Standard non polar33892256
2-Hydroxy-4-methoxybenzophenone sulfateCOC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C12550.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C12449.0Semi standard non polar33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C12585.6Standard non polar33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C13633.2Standard polar33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12689.5Semi standard non polar33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12829.4Standard non polar33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13617.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methoxybenzophenone 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-methoxybenzophenone sulfate 10V, Negative-QTOFsplash10-0a4i-0009000000-7d00b2c608a324ecaddf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 20V, Negative-QTOFsplash10-0a4i-0009000000-6aa818a8fd7c377f85b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 40V, Negative-QTOFsplash10-002b-6900000000-0ab274dc4036d5d8547c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 10V, Positive-QTOFsplash10-0a6r-0059000000-89cd477e684bb51e2b5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 20V, Positive-QTOFsplash10-0a6r-0795000000-1e292ab4f230b8830d5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 40V, Positive-QTOFsplash10-004i-9610000000-e077a2e09360f92a1c322021-09-22Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54570501
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