RefMet Compound Details

RefMet IDRM0135712
MW structure34682 (View MW Metabolite Database details)
RefMet nameCE 22:0
Alternative nameCE(22:0)
Systematic namecholest-5-en-3beta-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=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 22:0 View other entries in RefMet with this sum composition
Exact mass708.678430 (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
FormulaC49H88O2View other entries in RefMet with this formula
InChIInChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44
(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKeyWBOQXYUYHINMOC-FTAWAYKBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterol esters
Sub ClassChol. esters (Cholesterol esters)
Pubchem CID16061339
ChEBI ID84352
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving CE 22:0

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 22:0

Pathway IDHuman Pathway# of reactions
hsa00100 Steroid biosynthesis 2
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