| Common Name |
Urolithin C
| Description |
Urolithin C is a biomarker of nut consumption in urine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29218 (Urolithin C)
| Synonyms |
| Value |
Source |
Urolithin-CHMDB
| Chemical Formlia |
C13H8O5
| Average Molecliar Weight |
244.1996
| Monoisotopic Molecliar Weight |
244.037173366
| IUPAC Name |
3,8,9-trihydroxy-6H-benzo[c]chromen-6-one
| Traditional Name |
3,8,9-trihydroxybenzo[c]chromen-6-one
| CAS Registry Number |
Not Available
| SMILES |
OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2
| InChI Identifier |
InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H
| InChI Key |
HHXMEXZVPJFAIJ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Coumarins and derivatives
| Direct Parent |
Coumarins and derivatives
| Alternative Parents |
Isocoumarins and derivatives
2-benzopyrans
1-benzopyrans
Pyranones and derivatives
1-hydroxy-2-unsubstituted benzenoids
Heteroaromatic compounds
Lactones
Polyols
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Coumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| Application |
Not Available
| Cellliar locations |
Membrane (predicted from logP)
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.39 mg/mLALOGPS
logP2.26ALOGPS
logP2.01ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.27ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.88 m3·mol-1ChemAxon
Polarizability23.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane (predicted from logP)
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
BloodExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1040
17090147
details
BloodExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1040
16988113
details
UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1040
17090147
details
UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1040
16988113
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
1040
| FoodDB ID |
FDB029963
| KNApSAcK ID |
Not Available
| Chemspider ID |
25941971
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29218
| Metagene Link |
HMDB29218
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Sulfatinib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 18685029
