RefMet Compound Details

RefMet IDRM0097467
MW structure92168 (View MW Metabolite Database details)
RefMet namePI 20:0/2:0
Alternative namePI(20:0/2:0)
Systematic name1-eicosanoyl-2-acetyl-sn-glycero-3-phosphoinositol
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionPI 22:0 View other entries in RefMet with this sum composition
Exact mass670.369333 (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
FormulaC31H59O13PView other entries in RefMet with this formula
InChIInChI=1S/C31H59O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)41-21-24(43-23(2)32)22-42-45(39,40)44-31-29(37)27(35)2
6(34)28(36)30(31)38/h24,26-31,34-38H,3-22H2,1-2H3,(H,39,40)/t24-,26?,27-,28?,29?,30?,31-/m1/s1
InChIKeyVHGZRKHQPRPOQW-PCSGVGAMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassGlycerophospholipids
Main ClassGlycerophosphoinositols
Sub ClassPI (Phosphatidylinositols)
Pubchem CID145719046
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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