RefMet Compound Details

RefMet IDRM0051064
MW structure21003 (View MW Metabolite Database details)
RefMet namePA O-18:0/17:0
Alternative namePA(O-18:0/17:0)
Systematic name1-octadecyl-2-heptadecanoyl-sn-glycero-3-phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPA O-35:0 View other entries in RefMet with this sum composition
Exact mass676.540693 (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
FormulaC38H77O7PView other entries in RefMet with this formula
InChIInChI=1S/C38H77O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-43-35-37(36-44-46(40,41)42)45-38(39)33-31-29-27-25-23-21-18-1
6-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,40,41,42)/t37-/m1/s1
InChIKeyXKUXTTUIDNEEAZ-DIPNUNPCSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphates
Sub ClassO-PA (Ether Phosphatidic acids)
Pubchem CID52929588
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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