Showing metabocard for 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl (BMDB0096215)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:05 UTC
Update Date2020-04-22 18:56:47 UTC
BMDB IDBMDB0096215
Secondary Accession Numbers
  • BMDB96215
Metabolite Identification
Common Name5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl
Description5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfate-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfuric acid-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphate-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphuric acid-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfate-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfuric acid-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphuric acid-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulfate-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulfuric acid-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulphate-O-methylGenerator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulphuric acid-O-methylGenerator
3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfuric acidGenerator
3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphateGenerator
3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphuric acidGenerator
Chemical FormulaC12H14O7S
Average Molecular Weight302.3
Monoisotopic Molecular Weight302.046023492
IUPAC Name3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate
Traditional Name3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate
CAS Registry NumberNot Available
SMILES
COS(=O)(=O)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1
InChI Identifier
InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3
InChI KeyFXGBBWWEXQWRKV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfuric acid diester
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Alkyl sulfate
  • Sulfuric acid ester
  • Benzenoid
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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
logP0.86ALOGPS
logP1.52ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.75ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.78 m³·mol⁻¹ChemAxon
Polarizability28.42 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, Positivesplash10-00c0-6390000000-feb37e70c2b9eb8a1d32View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-7059000000-0c48ca7ef9030878924aView 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, Positivesplash10-0udi-2198000000-ddf9bccc913f647cfebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4391000000-10fb5137b50c894f5db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kal-9820000000-8fc4ed7cdabf9066189dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0059000000-1df22f3ed6d44ec1d5b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2391000000-1041b516c6020d2e9f97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9050000000-426cacb2376495b87624View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0060031
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202097
PDB IDNot Available
ChEBI ID89538
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available