RefMet Compound Details

MW structure2266 (View MW Metabolite Database details)
RefMet name12,13-DiHOME
Systematic name12,13-dihydroxy-9Z-octadecenoic acid
SMILESCCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass314.245710 (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
FormulaC18H34O4View other entries in RefMet with this formula
InChIKeyCQSLTKIXAJTQGA-FLIBITNWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassOctadecanoids
Sub ClassDiHOME
Pubchem CID10236635
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)