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CHEBI:88752 - cholesteryl (5Z,8Z,11Z)-icosatrienoate

Default Structure
ChEBI IDCHEBI:88752
ChEBI Namecholesteryl (5Z,8Z,11Z)-icosatrienoate
Stars
ASCII Namecholesteryl (5Z,8Z,11Z)-icosatrienoate
DefinitionA cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol.
Last Modified10 April 2018
DownloadsMolfile
FormulaC47H78O2
Net Charge0
Average Mass675.139
Monoisotopic Mass674.60018
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)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/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKeyXQWTZYBOKFFMKJ-PDGLZRNTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood (UBERON:0000178) PubMed ( 21359215)
Roles Classification
Biological Role:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
cholesteryl (5Z,8Z,11Z)-icosatrienoate (CHEBI:88752) has functional parent (5Z,8Z,11Z)-icosatrienoic acid (CHEBI:72865)
cholesteryl (5Z,8Z,11Z)-icosatrienoate (CHEBI:88752) has role human blood serum metabolite (CHEBI:85234)
cholesteryl (5Z,8Z,11Z)-icosatrienoate (CHEBI:88752) is a cholesteryl icosatrienoate (CHEBI:138331)
IUPAC Name 
cholest-5-en-3β-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Synonyms  Source
20:3(5Z,8Z,11Z) Cholesterol esterHMDB
(3β)-cholest-5-en-3-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoateIUPAC
CE(20:3(5Z,8Z,11Z))HMDB
CE(20:3n9)ChEBI
CE(20:3ω9)ChEBI
cholesterol (5Z,8Z,11Z)-eicosatrienoateChEBI
UniProt Name  Source
cholesteryl (5Z,8Z,11Z)-eicosatrienoateUniProt
Citations