RefMet Compound Details

MW structure3048 (View MW Metabolite Database details)
RefMet name20-HDoHE
Systematic name(+/-)-20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
SMILESCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass344.235145 (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
FormulaC22H32O3View other entries in RefMet with this formula
InChIInChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2
,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
InChIKeyYUZXOJOCNGKDNI-LFVREGEGSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassDocosanoids
Sub ClassDocosanoids
Pubchem CID16061143
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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