RefMet Compound Details

MW structure34692 (View MW Metabolite Database details)
RefMet nameCE 17:0
Alternative nameCE(17:0)
Systematic namecholest-5-en-3beta-yl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCE 17:0 View other entries in RefMet with this sum composition
Exact mass638.600180 (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
FormulaC44H78O2View other entries in RefMet with this formula
InChIInChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-
34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKeyPPQNZVDOBYGOLY-BFGJSWSOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterol esters
Sub ClassChol. esters (Cholesterol esters)
Pubchem CID14077841
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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