RefMet Compound Details

MW structure2548 (View MW Metabolite Database details)
RefMet namePGE1-EA
Systematic nameN-(9-oxo-11R,15S-dihydroxy-13E-prostenoyl)-ethanolamine
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)NCCO)C(=O)C[C@H]1O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass397.282824 (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
FormulaC22H39NO5View other entries in RefMet with this formula
InChIInChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-19,21,24-25,27H,2-11,1
4-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,21+/m0/s1
InChIKeyHLQFDRCTTQBTCE-RCDOCOITSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassEicosanoids
Sub ClassProstaglandins
Pubchem CID35021387
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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