metabolite

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
Similar Structures

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)

PrecursorFood SourceFood Source Group
TryptophanAsparagusVegetables, Other vegetables PublicationsShow
TryptophanAvocadoVegetables, Fruit vegetables PublicationsShow
TryptophanBananaFruit, Tropical fruits PublicationsShow
TryptophanBell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
TryptophanBitter melonVegetables, Other vegetables PublicationsShow
TryptophanBroccoliVegetables, Cabbages PublicationsShow
TryptophanCauliflowerVegetables, Cabbages PublicationsShow
TryptophanCherry tomatoVegetables, Fruit vegetables PublicationsShow
TryptophanGingerHerbs and Spices PublicationsShow
TryptophanGrape greenFruit, Berries PublicationsShow
TryptophanLettuceVegetables, Leaf vegetables PublicationsShow
TryptophanMikanFruit, Citrus PublicationsShow
TryptophanOkraCondiments and seasonings PublicationsShow
TryptophanOnionVegetables, Onion-family PublicationsShow
TryptophanPeachFruit, Drupes PublicationsShow
TryptophanPineappleFruit, Tropical fruits PublicationsShow
TryptophanPotatoVegetables, Tubers PublicationsShow
TryptophanSpinachVegetables, Leaf vegetables PublicationsShow
TryptophanSpring onionVegetables, Onion-family PublicationsShow
TryptophanStrawberryFruit, Berries PublicationsShow
TryptophanTomatoVegetables, Fruit vegetables PublicationsShow
TryptophanWatermelonVegetables, Gourds PublicationsShow

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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