EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:142698 - CE(22:4(7Z,10Z,13Z,16Z))

ChEBI IDCHEBI:142698
ChEBI NameCE(22:4(7Z,10Z,13Z,16Z))
Stars
DefinitionA cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol.
Last Modified15 November 2021
Submitterjanelomax
DownloadsMolfile
FormulaC49H80O2
Net Charge0
Average Mass701.177
Monoisotopic Mass700.61583
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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/C49H80O2/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/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKeyITGTXSFLBABXQA-BMURBKCOSA-N
ChEBI Ontology
Outgoing Relation(s)
CE(22:4(7Z,10Z,13Z,16Z)) (CHEBI:142698) has functional parent all-cis-docosa-7,10,13,16-tetraenoic acid (CHEBI:53487)
CE(22:4(7Z,10Z,13Z,16Z)) (CHEBI:142698) is a CE(22:4) (CHEBI:183803)
CE(22:4(7Z,10Z,13Z,16Z)) (CHEBI:142698) is a cholesteryl ester (CHEBI:17002)
CE(22:4(7Z,10Z,13Z,16Z)) (CHEBI:142698) is a polyunsaturated fatty ester (CHEBI:145039)
IUPAC Name 
(3β)-cholest-5-en-3-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Synonyms  Source
CE(22:4)LIPID MAPS
cholesteryl adrenateChEBI
22:4 cholesteryl esterLIPID MAPS
Manual XrefsDatabases
HMDB0006729HMDB
LMST01020018LIPID MAPS
FDB024045FooDB
Registry NumbersSources
CAS:14940-92-2ChemIDplus
Citations