Record Information
Version1.0
Creation date2019-10-15 22:53:05 UTC
Update date2019-10-15 22:53:07 UTC
Primary IDFDB093652
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-sulfate
Description5-(Hydroxyphenyl)-gamma-valerolactone-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-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are aromatic compounds containing a benzene substituted at one or more positions.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
5-(Hydroxyphenyl)-g-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulphateGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulphuric acidGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphuric acidGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulphateGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulphuric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP-0.61ALOGPS
logP1.44ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability25.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O6S
IUPAC name{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
InChI IdentifierInChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)
InChI KeyDPRDYFJWDRNYAZ-UHFFFAOYSA-N
Isomeric SMILESOS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C1
Average Molecular Weight272.274
Monoisotopic Molecular Weight272.035458806
Classification
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
  • 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 oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Nuts and legumes:

    Fruits and vegetables:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateNot Available
    Physical DescriptionNot Available
    Mass CompositionNot Available
    Melting PointNot Available
    Boiling PointNot Available
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    Spectra
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05pc-5940000000-0eca26c5e33bcfe0a743View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-5aa5fbc26a75562a2fdaView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05id-2950000000-bb2453e50ee7d9416a03View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i0c-9400000000-07079a29bfd60a669bffView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-137e61f0b7340130d9f7View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006y-1940000000-6b02ab2f30b57f3e381aView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-b95a0040434806e7f24fView in MoNA
    ChemSpider IDNot Available
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound IDNot Available
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDNot Available
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyFOBI:030498
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference