Showing metabocard for Pyrocatechol sulfate (BMDB0109717)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:43:28 UTC
Update Date2020-05-07 14:45:02 UTC
BMDB IDBMDB0109717
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrocatechol sulfate
DescriptionPyrocatechol sulfate, also known as catechol monosulphate or catechol sulfuric acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrocatechol sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). An aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Hydroxyphenyl)oxidanesulfonic acidChEBI
1,2-Benzenediol mono(hydrogen sulfate)ChEBI
1,2-Benzenediol mono(hydrogen sulphate)ChEBI
Catechol monosulfateChEBI
Catechol sulfateChEBI
Pyrocatechol hydrogen sulfateChEBI
Pyrocatechol monosulfateChEBI
(2-Hydroxyphenyl)oxidanesulfonateGenerator
(2-Hydroxyphenyl)oxidanesulphonateGenerator
(2-Hydroxyphenyl)oxidanesulphonic acidGenerator
1,2-Benzenediol mono(hydrogen sulfuric acid)Generator
1,2-Benzenediol mono(hydrogen sulphuric acid)Generator
Catechol monosulfuric acidGenerator
Catechol monosulphateGenerator
Catechol monosulphuric acidGenerator
Catechol sulfuric acidGenerator
Catechol sulphateGenerator
Catechol sulphuric acidGenerator
Pyrocatechol hydrogen sulfuric acidGenerator
Pyrocatechol hydrogen sulphateGenerator
Pyrocatechol hydrogen sulphuric acidGenerator
Pyrocatechol monosulfuric acidGenerator
Pyrocatechol monosulphateGenerator
Pyrocatechol monosulphuric acidGenerator
Pyrocatechol sulfuric acidGenerator
Pyrocatechol sulphateGenerator
Pyrocatechol sulphuric acidGenerator
Catechol 1-O-sulfateHMDB
Catechol 1-O-sulfuric acidHMDB
Catechol 1-O-sulphuric acidHMDB
2-Aminophenol sulfateHMDB
Pyrocatechol sulfateHMDB
Chemical FormulaC6H6O5S
Average Molecular Weight190.174
Monoisotopic Molecular Weight189.993593992
IUPAC Name(2-hydroxyphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(OS(O)(=O)=O)C=CC=C1
InChI Identifier
InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChI KeyMZPWKJZDOCIALD-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.81ALOGPS
logP1.54ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability15.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-3900000000-e6f53d18ac22c7f5bfe9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-6910000000-80237dcbd0d19fe9a392View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e1185fdf71a2405723c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1900000000-f40e0d29b8b6a74dd3f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-dc63c933049bc6dd6775View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-1f7ed2ebb353e20269a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-d6dda28db9ba8ee670d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-36d37bd38c5d133fdcbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-65e842416b97970070f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-a74fdd722d14d05c3f52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-2f6a02e142d2ef82baaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-1590fbbb0009f5db5981View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9800000000-a3950de0d98e729d8c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-9000000000-a4a9c033315ddd0f0d2dView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0059724
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031315
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083879
PDB IDNot Available
ChEBI ID68505
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available