Urolithin A-3,8-diglucuronide
Showing entry for Urolithin A-3,8-diglucuronide
Identification
- PhytoHub ID
- PHUB001999
- Name
- Urolithin A-3,8-diglucuronide
- Systematic Name
- Urolithin-3,8-diglucuronide
- Synonyms
- (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen
- 3,8-dihydroxy-urolithin-diglucuronide
- urolithin A-diglucuronide
- CAS Number
- Not Available
- Average Mass
- 580.451
- Monoisotopic Mass
- 580.106434693
- Chemical Formula
- C25H24O16
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- SXMJSEFKPOZNAT-ILJCXFEASA-N
- InChI Identifier
InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O
- Structure
Structure for Urolithin A-3,8-diglucuronide
Calculated Properties
- Solubility (ALOGPS)
- 2.25e+00 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- -0.41
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 259.2
- Refractivity
- 124.92449999999998
- Polarizability
- 53.13748186261595
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.731998649688452
- pKa (strongest acidic)
- 2.821107768201382
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Ellagitannin metabolites
- Sub-class
- Urolithins (and ellagic acid metabolites)
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-benzopyrans", "2-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumarins and derivatives", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-o-glucuronide", "2-benzopyran", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Isocoumarin", "Lactone", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Phytohub
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