Showing metabocard for Pyrogallol-1-O-sulphate (BMDB0096203)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:53 UTC
Update Date2020-04-22 18:56:42 UTC
BMDB IDBMDB0096203
Secondary Accession Numbers
  • BMDB96203
Metabolite Identification
Common NamePyrogallol-1-O-sulphate
DescriptionPyrogallol-1-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrogallol-1-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrogallol-1-O-sulphate is a conjugate of Pyrogallol and sulphate. Pyrogallol sulfate in the urine is a biomarker for the consumption of legumes. Pyrogallol or benzene-1,2,3-triol is a benzenetriol. The aquatic plant Myriophyllum spicatum produces pyrogallic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pyrogallol-1-O-sulfateGenerator
Pyrogallol-1-O-sulfuric acidGenerator
Pyrogallol-1-O-sulphuric acidGenerator
(2,3-Dihydroxyphenyl)oxidanesulfonateGenerator
(2,3-Dihydroxyphenyl)oxidanesulphonateGenerator
(2,3-Dihydroxyphenyl)oxidanesulphonic acidGenerator
Chemical FormulaC6H6O6S
Average Molecular Weight206.173
Monoisotopic Molecular Weight205.988508614
IUPAC Name(2,3-dihydroxyphenyl)oxidanesulfonic acid
Traditional Name(2,3-dihydroxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChI KeyNGVLEQPKHLWZLN-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
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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-0.69ALOGPS
logP1.24ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.99 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0060016
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093749
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54110629
PDB IDNot Available
ChEBI ID89613
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available