RefMet Compound Details

RefMet IDRM0028831
MW structure87701 (View MW Metabolite Database details)
RefMet nameCer 22:1;O2/14:0
Alternative nameCer(d22:1/14:0)
Systematic nameN-(tetradecanoyl)-4E-docosasphingenine
SMILESCCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCer 36:1;O2 View other entries in RefMet with this sum composition
Exact mass565.543394 (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
FormulaC36H71NO3View other entries in RefMet with this formula
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-21-14-12-10-8-6-4-2
/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
InChIKeyOCSFTUONABLPHZ-NXCSZAMKSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassCeramides
Sub ClassCer (Ceramides)
Pubchem CID134754602
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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