Showing metabocard for 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate (BMDB0096113)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:25 UTC
Update Date2020-04-22 18:56:08 UTC
BMDB IDBMDB0096113
Secondary Accession Numbers
  • BMDB96113
Metabolite Identification
Common Name5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate
Description5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate, also known as dihydroxyphenyl-g-valerolactone-O-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. Based on a literature review very few articles have been published on 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Dihydroxyphenyl-gamma-valerolactone-O-sulfateChEBI
Dihydroxyphenyl-g-valerolactone-O-sulfateGenerator
Dihydroxyphenyl-g-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-g-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-g-valerolactone-O-sulphuric acidGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulphuric acidGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulfateGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfateGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfateGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphuric acidGenerator
5-(3-hydroxyphenyl)-gamma-valerolactone-4-sulfateHMDB
2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acidHMDB
5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-sulfateHMDB
5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfateHMDB
5-(4-hydroxyphenyl)-gamma-valerolactone-3-sulfateHMDB
[2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfateHMDB
Chemical FormulaC11H12O7S
Average Molecular Weight288.274
Monoisotopic Molecular Weight288.030373428
IUPAC Name{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Traditional Name{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
InChI KeyYAXFVDUJDAQPTJ-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-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-0.5ALOGPS
logP1.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.3 m³·mol⁻¹ChemAxon
Polarizability25.8 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, Positivesplash10-004l-5490000000-fae5e74c249c332b6734View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9154000000-5e9e8f922f8019f74ea7View 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, Positivesplash10-000i-0090000000-8fb5c64c3c5eddca1ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06y9-2390000000-4fcb27d1b6f1f2dd0dfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udv-9300000000-ab0745de085a7e9e2572View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-27ca8d79c5eeac9d8e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2490000000-bc31108c60fec628502fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9300000000-d55d868eed23bbe117b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0190000000-dcd5f181d5e8c68fa109View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0920000000-b6071a5a1409814c6ecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0900000000-6fab21393666b06e184cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-08dae3af42bc01fd0f9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2190000000-29d1f1aa3a8b77aa179bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-6910000000-ce8a3e0926b9bff8584eView 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 LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029191
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031396
KNApSAcK IDNot Available
Chemspider ID35032834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129626609
PDB IDNot Available
ChEBI ID134254
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available