Record Information
Version1.0
Creation date2019-10-15 21:03:44 UTC
Update date2019-10-15 21:03:44 UTC
Primary IDFDB093644
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylumbelliferone sulfate
Description4-Methylumbelliferone sulfate, also known as 7-sulfooxy-4-methylcoumarin or hymecromone 7-sulfate, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 4-Methylumbelliferone sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfateChEBI
(4-Methyl-2-oxochromen-7-yl) hydrogen sulfateChEBI
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfateChEBI
4-Methyl-7-(sulfooxy)-2H-1-benzopyran-2-oneChEBI
4-Methylumbelliferyl sulfateChEBI
7-Sulfooxy-4-methylcoumarinChEBI
Hymecromone 7-sulfateChEBI
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfuric acidGenerator
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulphateGenerator
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulphuric acidGenerator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulfuric acidGenerator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulphateGenerator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulphuric acidGenerator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfuric acidGenerator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulphateGenerator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulphuric acidGenerator
4-Methyl-7-(sulphooxy)-2H-1-benzopyran-2-oneGenerator
4-Methylumbelliferyl sulfuric acidGenerator
4-Methylumbelliferyl sulphateGenerator
4-Methylumbelliferyl sulphuric acidGenerator
7-Sulphooxy-4-methylcoumarinGenerator
Hymecromone 7-sulfuric acidGenerator
Hymecromone 7-sulphateGenerator
Hymecromone 7-sulphuric acidGenerator
4-Methylumbelliferone sulfuric acidGenerator
4-Methylumbelliferone sulphateGenerator
4-Methylumbelliferone sulphuric acidGenerator
4-Methylumbelliferyl sulfate, potassium saltMeSH
4-Methylumbelliferone sulfateMeSH
Hymecromone sulfateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP-0.23ALOGPS
logP1.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.8 m³·mol⁻¹ChemAxon
Polarizability22.73 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H8O6S
IUPAC name(4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
InChI KeyFUYLLJCBCKRIAL-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
Average Molecular Weight256.23
Monoisotopic Molecular Weight256.004159152
Classification
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Pyranone
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
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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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0940000000-a14a90a2ac037be09563JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-15cf418a570b6c37ea51JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-1950000000-f28ca826520af3bb005fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5960000000-21db759298926842f3acJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-12cbe1951082a9bf106bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0930000000-24c5a4db870b2c35cabbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-0900000000-a35acd7f4469dd6fab99JSpectraViewer
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:030529
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