Metabolomics Structure Database

MW REGNO: 37483
Common Name:Xanthurenic acid
Systematic Name:4,8-dihydroxyquinoline-2-carboxylic acid
RefMet Name:Xanthurenic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
205.0375 (neutral)    Calculate m/z:
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:Quinoline carboxylic acids [C0002552]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 165.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 90.65 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 1.34  
Molar Refractivity: 52.03  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  


LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y