RefMet Compound Details

MW structure37383 (View MW Metabolite Database details)
RefMet nameKynurenic acid
Systematic name4-oxo-1,4-dihydroquinoline-2-carboxylic acid
SMILESOc1cc([n]c2ccccc12)C(O)=O
Exact mass189.042594 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC10H7NO3View other entries in RefMet with this formula
InChIInChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
InChIKeyHCZHHEIFKROPDY-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassQuinolines
Sub ClassQuinoline carboxylic acids
Pubchem CID3845
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples
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