RefMet Compound Details

RefMet IDRM0060201
MW structure93382 (View MW Metabolite Database details)
RefMet nameSM 17:1;O2/16:0
Alternative nameSM(d17:1/16:0)
Systematic nameN-(hexadecanoyl)-4E-heptadecasphingenine-1-phosphocholine
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionSM 33:1;O2 View other entries in RefMet with this sum composition
Exact mass688.551926 (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
FormulaC38H77N2O6PView other entries in RefMet with this formula
InChIInChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-
21-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
InChIKeyRXLZIONNUYYHHW-YPDYIYJKSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassPhosphosphingolipids
Sub ClassSM (Sphingomyelins)
Pubchem CID134765538
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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