metabolite

Showing entry for Urolithin B-3-sulfate

Identification

PhytoHub ID
PHUB002001
Name
Urolithin B-3-sulfate
Systematic Name
Urolithin-3-O-sulfate
Synonyms
  • (6-oxobenzo[c]chromen-3-yl) hydrogen sulfate
  • 8-hydroxy-urolithin-3-sulfate
  • urolithin-B-sulfate
CAS Number
Not Available
Average Mass
292.26
Monoisotopic Mass
292.004159152
Chemical Formula
C13H8O6S
IUPAC Name
{6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid
InChI Key
LRRVKQQFGIEMSA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17)
SMILES
OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.23e-01 g/l
LogS (ALOGPS)
-3.38
LogP (ALOGPS)
0.54
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
89.9
Refractivity
68.91180000000001
Polarizability
26.59212496422751
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.050497856402056
pKa (strongest acidic)
-2.219526371669452
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "2-benzopyrans", "Arylsulfates", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "2-benzopyran", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-510fbaad3d605837f7212021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-0090000000-412b9624ad7b33309e4b2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016s-0950000000-9e6578a146c905a6be342021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-b781910d2d93ba738d332021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-b781910d2d93ba738d332021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03yi-0940000000-1c91a97cdf0b75207cce2021-09-25View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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