Urolithin M5
Showing entry for Urolithin M5
Identification
- PhytoHub ID
- PHUB001949
- Name
- Urolithin M5
- Systematic Name
- Not Available
- Synonyms
- 3,4,8,9,10 pentahydroxy urolithin
- CAS Number
- Not Available
- Average Mass
- 276.2
- Monoisotopic Mass
- 276.027002598
- Chemical Formula
- C13H8O7
- IUPAC Name
- 3,4,8,9,10-pentahydroxy-6H-benzo[c]chromen-6-one
- InChI Key
- ZELMDXUEWHBWPN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H8O7/c14-6-2-1-4-8-5(3-7(15)9(16)11(8)18)13(19)20-12(4)10(6)17/h1-3,14-18H
- SMILES
OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C(O)C=C1
- Structure
Structure for Urolithin M5
Calculated Properties
- Solubility (ALOGPS)
- 6.26e-01 g/l
- LogS (ALOGPS)
- -2.64
- LogP (ALOGPS)
- 1.75
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 0
- Polar Surface Area
- 127.45000000000002
- Refractivity
- 66.84360000000001
- Polarizability
- 24.92154214728732
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.688391931732056
- pKa (strongest acidic)
- 7.060879797726931
- 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
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydrolyzable tannins
- Direct Parent Name
- Hydrolyzable tannins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "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", "7,8-dihydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "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 | (97.02840262,0.8086639853);(124.0154921,2.874497141);(125.0233167,1.532082628);(126.0311413,2.923635573);(127.0389659,1.006439513);(149.994757,2.748701283);(151.0025816,1.150853107);(152.0104062,2.050583584);(153.0182308,1.516281803);(204.0053203,0.8072918608);(206.0209695,1.043176602);(213.9896711,1.426605365);(214.9974957,1.182423815);(216.0053203,1.818664638);(217.0131449,0.8023215909);(218.0209695,2.057911202);(219.0287941,1.056646765);(220.0366187,1.060565112);(232.0002344,1.016137236);(232.0366187,3.060894194);(234.0158836,0.7748870575);(244.0002344,3.295020686);(245.008059,3.69668363);(246.0158836,5.544857426);(247.0192723,0.7622879025);(247.0237082,4.403339788);(248.0315328,8.845763374);(249.0349278,1.218739211);(258.0158836,3.082745908);(259.0237082,2.437500488);(276.0264469,3.57907926) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (217.0131497,0.2900685528);(245.0080643,0.5288062169);(247.0237144,0.9926029555);(249.0393644,1.782453713);(259.0237144,6.078834968);(277.034279,88.04754766) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (217.0131497,2.780269163);(219.0287997,2.083968766);(231.0287997,3.894203883);(245.0080643,2.343872631);(247.0237144,8.792165615);(249.0393644,18.43960071);(259.0237144,8.891540228);(277.034279,34.74650947) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219107,1.483435685);(65.00219107,0.9932391455);(109.0284058,1.374958097);(135.0076704,1.408020316);(159.0076704,5.648805592);(161.0233204,2.218049952);(171.0076704,2.307002516);(173.0233204,1.614367892);(175.0389705,1.29215784);(177.0182351,2.403458904);(187.002585,2.988828658);(189.0182351,8.035151415);(191.0338851,3.080823126);(199.002585,1.537966604);(201.0182351,5.257797636);(203.0338851,4.613676388);(205.0131497,1.591878716);(214.9974996,5.730640881);(217.0131497,7.561327825);(219.0287997,1.996452188);(221.0444498,1.4104837);(231.0287997,6.581219046);(241.0131497,1.020261411);(245.0080643,1.381401522);(247.0237144,1.701503916);(249.0393644,2.257987144);(259.0237144,3.481774908) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (217.0142468,1.233149512);(229.0142468,2.04378252);(231.0298969,15.83845579);(247.0248115,1.347236033);(257.0091615,2.16404053);(275.0197261,71.37398308) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (107.0138529,3.536976581);(214.9985968,3.011107787);(217.0142468,4.06396092);(229.0142468,4.584919723);(231.0298969,13.49583279);(247.0248115,6.592654368);(257.0091615,6.074391898);(275.0197261,40.10479734) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.422389679);(67.0189383,1.227305137);(95.01385292,1.725758208);(107.0138529,6.58050907);(121.029503,1.938164545);(123.0087675,7.089688247);(125.0244176,2.301789084);(145.029503,2.340514953);(147.0087675,2.696275224);(149.0244176,1.771434601);(151.0036822,1.971383438);(159.0087675,1.081196815);(171.0087675,3.175917858);(173.0244176,4.264481614);(175.0036822,1.157474167);(177.0193322,1.515960262);(189.0193322,3.265498503);(201.0193322,3.458092432);(203.0349823,7.705770546);(213.0193322,1.587112035);(214.9985968,2.254932633);(217.0142468,2.325786375);(219.0298969,2.435412333);(229.0142468,3.484935521);(231.0298969,3.216088773);(242.9935114,1.131884972);(245.0091615,1.742593416);(247.0248115,2.073374149);(257.0091615,3.183033204) |
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 M5 | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C13H8O7 | 276.027002598 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|