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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 17:19:10 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240570
Secondary Accession NumbersNone
Metabolite Identification
Common NameUrolithin c 3-sulfate
DescriptionUrolithin c 3-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). Based on a literature review very few articles have been published on Urolithin c 3-sulfate.
Structure
Thumb
Synonyms
ValueSource
Urolithin c 3-sulfuric acidGenerator
Urolithin c 3-sulphateGenerator
Urolithin c 3-sulphuric acidGenerator
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonateHMDB
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonateHMDB
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonic acidHMDB
3,8,9-Trihydroxyurolithin 3-sulfateHMDB
3,8,9-Trihydroxyurolithin 3-sulphateHMDB
Urolithin C sulfateHMDB
Urolithin C sulphateHMDB
Urolithin C monosulfateHMDB
Urolithin C monosulphateHMDB
Urolithin C 3-sulfateHMDB
Chemical FormulaC13H8O8S
Average Molecular Weight324.26
Monoisotopic Molecular Weight323.993988392
IUPAC Name{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid
Traditional Name{8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19)
InChI KeyAIWPERSXONUOOZ-UHFFFAOYSA-N
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
  • Isocoumarin
  • Coumarin
  • Arylsulfate
  • 2-benzopyran
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP0.23ALOGPS
logP1.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.87 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings3ChemAxon
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]+172.43230932474
DeepCCS[M-H]-170.07430932474
DeepCCS[M-2H]-204.12730932474
DeepCCS[M+Na]+179.35430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Urolithin c 3-sulfateOC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C15053.0Standard polar33892256
Urolithin c 3-sulfateOC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C12461.9Standard non polar33892256
Urolithin c 3-sulfateOC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C13144.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Urolithin c 3-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(OS(=O)(=O)O)C=C1OC2=O3161.7Semi standard non polar33892256
Urolithin c 3-sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(OS(=O)(=O)O)=CC=C123168.5Semi standard non polar33892256
Urolithin c 3-sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O)C=C123155.0Semi standard non polar33892256
Urolithin c 3-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C=C1OC2=O3144.5Semi standard non polar33892256
Urolithin c 3-sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1OC2=O3124.2Semi standard non polar33892256
Urolithin c 3-sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C123139.8Semi standard non polar33892256
Urolithin c 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1OC2=O3129.0Semi standard non polar33892256
Urolithin c 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1OC2=O3170.0Standard non polar33892256
Urolithin c 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1OC2=O3793.3Standard polar33892256
Urolithin c 3-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(OS(=O)(=O)O)C=C1OC2=O3441.9Semi standard non polar33892256
Urolithin c 3-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(OS(=O)(=O)O)=CC=C123457.2Semi standard non polar33892256
Urolithin c 3-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)OC(=O)C1=CC(O)=C(O)C=C123406.3Semi standard non polar33892256
Urolithin c 3-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C=C1OC2=O3688.2Semi standard non polar33892256
Urolithin c 3-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1OC2=O3656.9Semi standard non polar33892256
Urolithin c 3-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C123684.1Semi standard non polar33892256
Urolithin c 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1OC2=O3836.4Semi standard non polar33892256
Urolithin c 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1OC2=O3913.6Standard non polar33892256
Urolithin c 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1OC2=O3920.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Urolithin c 3-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 10V, Positive-QTOFsplash10-004i-0009000000-6adcc414fbde6142c5312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 20V, Positive-QTOFsplash10-054k-0098000000-7f6f8dfeeec844f7e1042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 40V, Positive-QTOFsplash10-0a6r-0490000000-e486b1ef221696221d9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 10V, Negative-QTOFsplash10-00di-0009000000-82f1627ee9d0784591c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 20V, Negative-QTOFsplash10-00di-0019000000-42af5729a931d87b2b322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin c 3-sulfate 40V, Negative-QTOFsplash10-0umi-0960000000-5d586eae546ca96f88ca2021-09-22Wishart 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 IDFDB093770
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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