RefMet Compound Details

Created with Raphaƫl 2.1.0OHOOHO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0139541
RefMet name17S-HpDHA
Systematic name17S-hydroperoxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
SynonymsPubChem Synonyms
Exact mass360.230060 (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
FormulaC22H32O4View other entries in RefMet with this formula
Molecular descriptors
Molfile3066 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2
,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1
InChIKeyBNHQALRBDJVUQB-YTQNUIGOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassDocosanoids
Sub ClassDocosanoids
Distribution of 17S-HpDHA in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 17S-HpDHA
External Links
Pubchem CID52921992
LIPID MAPSLMFA04000051
ChEBI ID136113
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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