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CHEBI:84352 - cholesteryl behenate

ChEBI IDCHEBI:84352
ChEBI Namecholesteryl behenate
Stars
DefinitionA cholesterol ester obtained by the formal condensation of cholesterol with behenic acid.
Last Modified23 October 2015
Submitternamrata
DownloadsMolfile
FormulaC49H88O2
Net Charge0
Average Mass709.241
Monoisotopic Mass708.67843
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
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-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS143)
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
cholesteryl behenate (CHEBI:84352) has functional parent docosanoic acid (CHEBI:28941)
cholesteryl behenate (CHEBI:84352) has role mouse metabolite (CHEBI:75771)
cholesteryl behenate (CHEBI:84352) is a cholesteryl ester (CHEBI:17002)
IUPAC Name 
(3β)-cholest-5-en-3-yl docosanoate
Synonyms  Source
22:0 Cholesteryl esterLIPID MAPS
CE(22:0)LIPID MAPS
cholesteryl docosanoateChEBI
Manual XrefsDatabases
LMST01020016LIPID MAPS
Registry NumbersSources
Reaxys:2318876Reaxys
CAS:61510-09-6ChemIDplus