Urolithin M6
Showing entry for Urolithin M6
Identification
- PhytoHub ID
- PHUB001927
- Name
- Urolithin M6
- Systematic Name
- 3,8,9,10-tetrahydroxy-urolithin
- Synonyms
- 3,8,9,10-tetrahydroxy urolithin
- 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one
- CAS Number
- 1006683-97-1
- Average Mass
- 260.201
- Monoisotopic Mass
- 260.032087978
- Chemical Formula
- C13H8O6
- IUPAC Name
- 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one
- InChI Key
- LGXFTZDSEIQMMP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H8O6/c14-5-1-2-6-9(3-5)19-13(18)7-4-8(15)11(16)12(17)10(6)7/h1-4,14-17H
- SMILES
OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O2
- Structure
Structure for Urolithin M6
Calculated Properties
- Solubility (ALOGPS)
- 4.72e-01 g/l
- LogS (ALOGPS)
- -2.74
- LogP (ALOGPS)
- 1.96
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 0
- Polar Surface Area
- 107.22000000000001
- Refractivity
- 64.86270000000002
- Polarizability
- 24.00047733382285
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.73268664037721
- pKa (strongest acidic)
- 7.027119663803604
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Ellagitannin metabolites
- Sub-class
- Urolithins (and ellagic acid metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ellagic acid | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
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", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (110.0362272,3.758115318);(111.0440518,1.293702812);(136.0154921,0.9512746627);(149.994757,1.719513615);(151.0025816,0.9106861858);(174.0311413,0.9269556171);(200.0104062,1.209578955);(201.0182308,0.9448578631);(202.0260554,1.783285437);(203.03388,0.8764118205);(204.0417046,0.8696870317);(214.0260554,1.871261387);(215.03388,1.358944545);(216.0053203,1.987685965);(216.0417046,5.469359676);(217.0450951,0.7494488216);(218.0209695,1.547864863);(219.0287941,0.7405039524);(228.0053203,2.036322555);(229.0131449,2.060646134);(230.0209695,5.865945598);(231.0243559,0.804230835);(231.0287941,5.311204387);(232.0366187,10.45819798);(233.0400114,1.436974156);(242.0209695,3.876381679);(243.0287941,3.180191186);(244.0002344,1.1999644);(245.008059,1.186787951);(260.0315328,5.474699754);(261.0349248,0.8155688565) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (229.0131497,0.3125423655);(231.0287997,0.4411319729);(233.0444498,0.9689102721);(243.0287997,7.491820408);(245.0080643,0.471929096);(261.0393644,88.07837784) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (201.0182351,2.115216042);(205.0495352,1.910441579);(215.0338851,5.67965599);(217.0495352,3.585907858);(231.0287997,7.420865262);(233.0444498,16.43713113);(243.0287997,10.31891467);(261.0393644,34.2890458) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (105.0334912,2.013779313);(131.0491413,1.057118818);(157.0284058,2.796429586);(159.0076704,1.72560306);(159.0440559,2.285894712);(171.0076704,1.63986418);(173.0233204,12.45043028);(175.0389705,4.856180652);(185.0233204,5.712915742);(187.0389705,6.182825033);(189.0182351,1.357613813);(189.0546206,1.808217625);(191.0338851,1.35817897);(201.0182351,7.100570298);(203.0338851,1.705376309);(205.0495352,2.109683929);(213.0182351,1.559196896);(215.0338851,10.50120375);(217.0131497,1.974243845);(219.0287997,1.321636894);(231.0287997,1.059106481);(233.0444498,2.407131646);(243.0287997,4.856097794);(245.0080643,1.049273256) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (201.0193322,1.041383219);(213.0193322,1.101436623);(215.0349823,9.213918397);(231.0298969,1.542921347);(241.0142468,2.204705107);(259.0248115,81.70916247) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (201.0193322,2.777460234);(213.0193322,3.832730777);(215.0349823,16.18108439);(231.0298969,7.531317545);(241.0142468,5.608438317);(259.0248115,49.86566108) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.624434825);(109.029503,6.730914503);(123.0087675,1.865765398);(129.0345884,3.268858721);(133.029503,2.495573238);(147.0087675,2.056361681);(157.029503,5.669533082);(159.0087675,1.671381043);(161.0244176,3.004201425);(173.0244176,5.29557199);(185.0244176,4.617091083);(187.0400677,10.6578222);(189.0193322,2.249390357);(190.9985968,1.662048581);(201.0193322,2.845690621);(203.0349823,2.533291511);(213.0193322,6.832042947);(215.0349823,5.036103701);(229.0142468,1.606786376);(231.0298969,3.882472715);(241.0142468,4.539868771) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Ellagic acid | American cranberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Blackberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Cagaita | Fruit, Tropical fruits | Publications | Show | |
| Ellagic acid | Common walnut | Nuts | Publications | Show | |
| Ellagic acid | Cranberry | Fruit, Berries | Show | ||
| Ellagic acid | European chestnut | Nuts | Publications | Show | |
| Ellagic acid | Grapes | Fruit, Berries | Show | ||
| Ellagic acid | Grumixama juice | Beverages, Non-alcoholic | Publications | Show | |
| Ellagic acid | Jabuticaba | Fruit, Berries | Publications | Show | |
| Ellagic acid | Peach | Fruit, Drupes | Show | ||
| Ellagic acid | Pecan nut | Nuts | Publications | Show | |
| Ellagic acid | Pomegranate | Fruit, Tropical fruits | Publications | Show | |
| Ellagic acid | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Ellagic acid | Red raspberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Strawberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Whisky | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ellagic acid | Urolithin M6 | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C13H8O6 | 260.032087978 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|