RefMet Compound Details

MW structure610 (View MW Metabolite Database details)
RefMet nameDHA
Alternative nameFA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)
Systematic name4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O
Sum CompositionFA 22:6 View other entries in RefMet with this sum composition
Exact mass328.240230 (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
FormulaC22H32O2View other entries in RefMet with this formula
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-KUBAVDMBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassUnsaturated FA
Pubchem CID445580
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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