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
- xanthurenic 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
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 Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Tryptophan | N-containing compounds | Amino acids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
Precursor | 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 inter-individual variations available