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
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