RefMet Compound Details

MW structure17385 (View MW Metabolite Database details)
RefMet namePS O-16:0/12:0
Alternative namePS(O-16:0/12:0)
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPS O-28:0 View other entries in RefMet with this sum composition
Exact mass665.463172 (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
FormulaC34H68NO9PView other entries in RefMet with this formula
InChIInChI=1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-
18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1
InChIKeyQKISPFFHFYCBQG-ZWXJPIIXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphoserines
Sub ClassO-PS (Ether Phosphatidylserines)
Pubchem CID52926090
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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