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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 17:05:18 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240565
Secondary Accession NumbersNone
Metabolite Identification
Common NameUmbelliferone sulfate
DescriptionUmbelliferone 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). Umbelliferone sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Umbelliferone sulfate.
Structure
Thumb
Synonyms
ValueSource
7-Hydroxycoumarin sulfate(1-)ChEBI
7-Hydroxycoumarin sulfuric acid(1-)Generator
7-Hydroxycoumarin sulphate(1-)Generator
7-Hydroxycoumarin sulphuric acid(1-)Generator
Umbelliferone sulfuric acidGenerator
Umbelliferone sulphateGenerator
Umbelliferone sulphuric acidGenerator
Umbelliferone sulfuric acid(1-)HMDB
Umbelliferone sulphate(1-)HMDB
Umbelliferone sulphuric acid(1-)HMDB
Chemical FormulaC9H5O6S
Average Molecular Weight241.19
Monoisotopic Molecular Weight240.981232635
IUPAC Name2-oxo-2H-chromen-7-yl sulfate
Traditional Name2-oxochromen-7-yl sulfate
CAS Registry NumberNot Available
SMILES
[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1
InChI KeyLJOOSFYJELZGMR-UHFFFAOYSA-M
Chemical Taxonomy
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
  • Benzenoid
  • Pyran
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.56ALOGPS
logP1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.73 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.4 m³·mol⁻¹ChemAxon
Polarizability20.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.73130932474
DeepCCS[M-H]-148.33630932474
DeepCCS[M-2H]-181.50330932474
DeepCCS[M+Na]+156.64430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C13456.9Standard polar33892256
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C12071.5Standard non polar33892256
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C12092.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 10V, Negative-QTOFsplash10-0006-0090000000-b39ad6b695f686a207bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 20V, Negative-QTOFsplash10-0006-0090000000-b39ad6b695f686a207bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 40V, Negative-QTOFsplash10-0159-0900000000-2b606f7532d78ff576e92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093764
KNApSAcK IDNot Available
Chemspider ID24774754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17757236
PDB IDNot Available
ChEBI ID133567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available