Metabolomics Structure Database

 
MW REGNO: 38457
Common Name:4,6-Dihydroxyquinoline
Systematic Name:quinoline-4,6-diol
RefMet Name:4,6-Dihydroxyquinoline
Synonyms: [PubChem Synonyms]
Exact Mass:
161.0477 (neutral)    Calculate m/z:
Formula:C9H7NO2
InChIKey:XFALURCRIGINGT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Quinolones and derivatives [C0000056]
ClassyFire direct parent:Hydroxyquinolones [C0001714]
SMILES:c1cc2c(cc1O)c(ccn2)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:440738
CHEBI ID:28799
HMDB ID:HMDB0004077
KEGG ID:C05639
Chemspider ID:389609
EPA CompTox DB:DTXCID30811843
Plant Metabolite Hub(Pmhub):MS000018803

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 133.12 Å3 molecule-1  
Toplogical Polar Sufrace Area: 53.35 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 1.65  
Molar Refractivity: 45.07  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

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

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