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)

PrecursorFamilyClassSub-class
TryptophanN-containing compoundsAmino acidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Tryptophan Xanthurenic acidhumanurineunknownNot AvailableNot AvailableNot AvailableC10H7NO4205.037507709 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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