Isourolithin A-3-glucuronide
Showing entry for Isourolithin A-3-glucuronide
Identification
- PhytoHub ID
- PHUB001648
- Name
- Isourolithin A-3-glucuronide
- Systematic Name
- 9-hydroxy-urolithin-3-glucuronide
- Synonyms
- 3,9-dihydroxy-urolithin-3-glucuronide
- Isourolithin A-glucuronide
- CAS Number
- Not Available
- Average Mass
- 404.327
- Monoisotopic Mass
- 404.074346715
- Chemical Formula
- C19H16O10
- IUPAC Name
- 3,4,5-trihydroxy-6-({9-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
- InChI Key
- AAJFARBDABAXSP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)
- SMILES
OC1C(O)C(OC2=CC3=C(C=C2)C2=C(C=CC(O)=C2)C(=O)O3)OC(C1O)C(O)=O
- Structure
Structure for Isourolithin A-3-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.93e+00 g/l
- LogS (ALOGPS)
- -2.32
- LogP (ALOGPS)
- 0.54
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 162.98000000000002
- Refractivity
- 92.91269999999997
- Polarizability
- 37.90298216859357
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267697279618
- pKa (strongest acidic)
- 3.1837155867362994
- Number of Rings
- 4
- 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 |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View |
|---|
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 | Isourolithin A-3-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C19H16O10 | 404.074346715 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|