RefMet Compound Details

MW structure34673 (View MW Metabolite Database details)
RefMet nameCE 18:0
Alternative nameCE(18:0)
Systematic namecholest-5-en-3beta-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=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 18:0 View other entries in RefMet with this sum composition
Exact mass652.615830 (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
FormulaC45H80O2View other entries in RefMet with this formula
InChIKeyXHRPOTDGOASDJS-XNTGVSEISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterol esters
Sub ClassChol. esters (Cholesterol esters)
Pubchem CID118246
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving CE 18:0

Rxn IDKEGG ReactionEnzyme
R01461 Acyl-CoA + Cholesterol <=> CoA + Cholesterol esterAcyl-CoA:cholesterol O-acyltransferase
R01462 Cholesterol ester + H2O <=> Cholesterol + Fatty acidcholesterol ester acylhydrolase

Table of KEGG human pathways containing CE 18:0

Pathway IDHuman Pathway# of reactions
hsa00100 Steroid biosynthesis 2