Xanthurenic acid
Showing entry for Xanthurenic acid
Identification
- PhytoHub ID
- PHUB002341
- Name
- Xanthurenic acid
- Systematic Name
- 4,8-dihydroxyquinoline-2-carboxylic acid
- Synonyms
- 4,8-Dihydroxy-2-quinolinecarboxylate
- 4,8-Dihydroxyquinaldinate
- 4,8-dihydroxyquinoline-2-carboxylic acid
- 8-hydroxykynurenate
- xanthurenate
- CAS Number
- 59-00-7
- Average Mass
- 205.169
- Monoisotopic Mass
- 205.037507709
- Chemical Formula
- C10H7NO4
- IUPAC Name
- 4,8-dihydroxyquinoline-2-carboxylic acid
- InChI Key
- FBZONXHGGPHHIY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
- SMILES
OC(=O)C1=CC(O)=C2C=CC=C(O)C2=N1
- Structure
Structure for Xanthurenic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.63e+00 g/l
- LogS (ALOGPS)
- -2.10
- LogP (ALOGPS)
- 2.01
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 90.65000000000002
- Refractivity
- 50.8253
- Polarizability
- 19.065769508763175
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 5.753313640791366
- pKa (strongest acidic)
- 1.1352227807412834
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Tryptophan | N-containing compounds | Amino acids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Quinolines and derivatives
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Quinoline carboxylic acids
- Direct Parent Name
- Quinoline carboxylic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "8-hydroxyquinolines", "Azacyclic compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroquinolines", "Hydroquinolones", "Hydroxyquinolines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyridinecarboxylic acids", "Vinylogous amides"]
- External Descriptor Annotations
- ["dihydroxyquinoline", "quinolinemonocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "8-hydroxyquinoline", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroquinoline", "Dihydroquinolone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyquinoline", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Quinoline-2-carboxylic acid", "Vinylogous amide"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Tryptophan | Xanthurenic acid | human | urine | unknown | Not Available | Not Available | Not Available | C10H7NO4 | 205.037507709 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available