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CHEBI:84341 - cholesteryl linolenate

ChEBI IDCHEBI:84341
ChEBI Namecholesteryl linolenate
Stars
DefinitionA cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.
Last Modified23 November 2020
Submitternamrata
DownloadsMolfile
FormulaC45H74O2
Net Charge0
Average Mass647.085
Monoisotopic Mass646.56888
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCC/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/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKeyFYMCIBHUFSIWCE-WVXFKAQASA-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 linolenate (CHEBI:84341) has functional parent α-linolenic acid (CHEBI:27432)
cholesteryl linolenate (CHEBI:84341) has role mouse metabolite (CHEBI:75771)
cholesteryl linolenate (CHEBI:84341) is a cholesteryl octadecatrienoate (CHEBI:132004)
IUPAC Name 
(3β)-cholest-5-en-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Synonyms  Source
cholesteryl (9Z,12Z,15Z)-octadeca-9,12,15-trienoateChEBI
CE(18:3)LIPID MAPS
18:3 Cholesteryl esterLIPID MAPS
CE(18:3(9Z,12Z,15Z))LIPID MAPS
UniProt Name  Source
(9Z,12Z,15Z-octadecatrienoyl)-cholesterolUniProt
Manual XrefsDatabases
LMST01020009LIPID MAPS
HMDB0010370HMDB
Registry NumbersSources
Reaxys:2343203Reaxys
CAS:2545-22-4ChemIDplus
Citations