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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-04 20:07:34 UTC
Update Date2022-09-22 18:34:33 UTC
HMDB IDHMDB0240655
Secondary Accession NumbersNone
Metabolite Identification
Common Nameo-Cresol sulfate
Descriptiono-cresol hydrogen sulfate, also known as O-cresolsulfuric acid or O-cresol sulphate, 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 o-cresol hydrogen sulfate.
Structure
Data?1591302778
Synonyms
ValueSource
(2-Methylphenyl) sulfateChEBI
O-Cresol sulfateChEBI
O-Cresolsulfuric acidChEBI
O-Methylphenyl sulfateChEBI
O-Tolyl sulfateChEBI
Sulfuric acid, mono-O-tolyl esterChEBI
(2-Methylphenyl) sulfuric acidGenerator
(2-Methylphenyl) sulphateGenerator
(2-Methylphenyl) sulphuric acidGenerator
O-Cresol sulfuric acidGenerator
O-Cresol sulphateGenerator
O-Cresol sulphuric acidGenerator
O-CresolsulfateGenerator
O-CresolsulphateGenerator
O-Cresolsulphuric acidGenerator
O-Methylphenyl sulfuric acidGenerator
O-Methylphenyl sulphateGenerator
O-Methylphenyl sulphuric acidGenerator
O-Tolyl sulfuric acidGenerator
O-Tolyl sulphateGenerator
O-Tolyl sulphuric acidGenerator
Sulfate, mono-O-tolyl esterGenerator
Sulphate, mono-O-tolyl esterGenerator
Sulphuric acid, mono-O-tolyl esterGenerator
O-Cresol hydrogen sulfuric acidGenerator
O-Cresol hydrogen sulphateGenerator
O-Cresol hydrogen sulphuric acidGenerator
2-Methylphenyl hydrogen sulfateHMDB
2-Methylphenyl hydrogen sulphateHMDB
Chemical FormulaC7H8O4S
Average Molecular Weight188.2
Monoisotopic Molecular Weight188.014329912
IUPAC Name(2-methylphenyl)oxidanesulfonic acid
Traditional Name(2-methylphenyl)oxidanesulfonic acid
CAS Registry Number3233-56-5
SMILES
CC1=C(OS(O)(=O)=O)C=CC=C1
InChI Identifier
InChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyCYGSXDXRHXMAOV-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
  • Toluene
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP-0.59ALOGPS
logP1.71ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.07 m³·mol⁻¹ChemAxon
Polarizability16.9 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
DeepCCS[M+H]+137.97330932474
DeepCCS[M-H]-135.40530932474
DeepCCS[M-2H]-171.11230932474
DeepCCS[M+Na]+146.50930932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-Cresol sulfateCC1=C(OS(O)(=O)=O)C=CC=C12503.4Standard polar33892256
o-Cresol sulfateCC1=C(OS(O)(=O)=O)C=CC=C11444.9Standard non polar33892256
o-Cresol sulfateCC1=C(OS(O)(=O)=O)C=CC=C11555.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
o-Cresol sulfate,1TMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1548.0Semi standard non polar33892256
o-Cresol sulfate,1TMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1603.7Standard non polar33892256
o-Cresol sulfate,1TMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2199.7Standard polar33892256
o-Cresol sulfate,1TBDMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1794.3Semi standard non polar33892256
o-Cresol sulfate,1TBDMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1856.8Standard non polar33892256
o-Cresol sulfate,1TBDMS,isomer #1CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2276.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol 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 - o-Cresol sulfate 10V, Positive-QTOFsplash10-0a4i-0900000000-5b86cd409e7bf5d7070a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol sulfate 20V, Positive-QTOFsplash10-0a4i-3900000000-c0b146db029d66a4bc2e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol sulfate 40V, Positive-QTOFsplash10-0006-9000000000-bdf3506bcc069c342ef22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol sulfate 10V, Negative-QTOFsplash10-000i-0900000000-1a8286d1aadcdc168ec62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol sulfate 20V, Negative-QTOFsplash10-000i-1900000000-20723eeed1f29e3673282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol sulfate 40V, Negative-QTOFsplash10-001j-9600000000-ebcff4f07340b33c1d252021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9790277
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID133089
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. Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]