RefMet Compound Details

MW structure1925 (View MW Metabolite Database details)
RefMet nameSuberic acid
Systematic name1,8-octanedioic acid
SMILESC(CCCC(=O)O)CCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 8:1;O2 View other entries in RefMet with this sum composition
Exact mass174.089210 (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
FormulaC8H14O4View other entries in RefMet with this formula
InChIInChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyTYFQFVWCELRYAO-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID10457
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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