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CHEBI:74102 - cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate

ChEBI IDCHEBI:74102
ChEBI Namecholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate
Stars
ASCII Namecholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate
DefinitionA cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl.
Last Modified12 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC49H76O2
Net Charge0
Average Mass697.145
Monoisotopic Mass696.58453
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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/C49H76O2/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/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKeyVOEVEGPMRIYYKC-HNJOWPRISA-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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate (CHEBI:74102) has functional parent all-cis-docosa-4,7,10,13,16,19-hexaenoic acid (CHEBI:28125)
cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate (CHEBI:74102) has role mouse metabolite (CHEBI:75771)
cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate (CHEBI:74102) is a CE(22:6) (CHEBI:74103)
IUPAC Name 
(3β)-cholest-5-en-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Synonyms  Source
CE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)ChEBI
Cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid)HMDB
CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))ChEBI
cholesterol ester(22:6(4Z,7Z,10Z,13Z,16Z,19Z))ChEBI
cholest-5-en-3β-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoate)LIPID MAPS
cholesterol ester 22:6(4Z,7Z,10Z,13Z,16Z,19Z)ChEBI
Manual XrefsDatabases
HMDB0006733HMDB
LMST01020019LIPID MAPS
Registry NumbersSources
Reaxys:8381027Reaxys