Showing metabocard for 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate (BMDB0096185)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:35 UTC
Update Date2020-04-22 18:56:35 UTC
BMDB IDBMDB0096185
Secondary Accession Numbers
  • BMDB96185
Metabolite Identification
Common Name5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate
Description5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-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. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-4'-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-4'-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-4'-O-sulphateGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-4'-O-sulphuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-4'-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-4'-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-4'-O-sulphateGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-4'-O-sulphuric acidGenerator
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonateGenerator
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonateGenerator
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC11H12O8S
Average Molecular Weight304.273
Monoisotopic Molecular Weight304.02528805
IUPAC Name{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Traditional Name{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)
InChI KeyNPIMUIQBYBJSBB-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
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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-0.39ALOGPS
logP2.14ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.28 m³·mol⁻¹ChemAxon
Polarizability27.1 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0fw9-4390000000-b336ad82ca2af2de10a1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0109-5009100000-83756d89973928561e28View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0089000000-ffdaa8b188f0e6f6d74dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-1290000000-6eab64d618579fcfe29cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9810000000-f105b23c9d323f1cef23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0039000000-52452c90fc6fc223bd0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2292000000-95890528ff28b22d5affView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-9310000000-368bbf2a6eec4eb7f19dView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0059987
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093659
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202075
PDB IDNot Available
ChEBI ID88693
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available