RefMet Compound Details

RefMet IDRM0050844
MW structure90796 (View MW Metabolite Database details)
RefMet namePA O-18:0/33:0
Alternative namePA(O-18:0/33:0)
Systematic name1-octadecyl-2-tritriacontanoyl-sn-glycero-3-phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPA O-51:0 View other entries in RefMet with this sum composition
Exact mass900.791093 (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
FormulaC54H109O7PView other entries in RefMet with this formula
InChIInChI=1S/C54H109O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(55)61-53(52-60-
62(56,57)58)51-59-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h53H,3-52H2,1-2H3,(H2,56,57,58)/t53-/m1/s1
InChIKeyWSJYLYSYGFVXLL-IONAWPRUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphates
Sub ClassO-PA (Ether Phosphatidic acids)
Pubchem CID145717696
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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