RefMet Compound Details

RefMet IDRM0001000
MW structure90938 (View MW Metabolite Database details)
RefMet namePC 36:0/36:0
Alternative namePC(36:0/36:0)
Systematic name1-2-di-hexatriacontanoyl-sn-glycero-3-phosphocholine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCC
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Sum CompositionPC 72:0 View other entries in RefMet with this sum composition
Exact mass1294.188157 (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
FormulaC80H160NO8PView other entries in RefMet with this formula
InChIInChI=1S/C80H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-79(82)
86-76-78(77-88-90(84,85)87-75-74-81(3,4)5)89-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-2
1-19-17-15-13-11-9-7-2/h78H,6-77H2,1-5H3/t78-/m1/s1
InChIKeySLLNFKBJQRXXOP-SPYUDJHNSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphocholines
Sub ClassPC (Phosphatidylcholines)
Pubchem CID145717863
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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