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CHEBI:82750 - cholesteryl stearate

ChEBI IDCHEBI:82750
ChEBI Namecholesteryl stearate
Stars
DefinitionA cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid.
Last Modified23 October 2015
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC45H80O2
Net Charge0
Average Mass653.133
Monoisotopic Mass652.61583
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)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/C45H80O2/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/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKeyXHRPOTDGOASDJS-XNTGVSEISA-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 stearate (CHEBI:82750) has functional parent octadecanoic acid (CHEBI:28842)
cholesteryl stearate (CHEBI:82750) has role mouse metabolite (CHEBI:75771)
cholesteryl stearate (CHEBI:82750) is a cholesteryl ester (CHEBI:17002)
IUPAC Name 
(3β)-cholest-5-en-3-yl octadecanoate
Synonyms  Source
Cholest-5-en-3-beta-yl octadecanoateSUBMITTER
cholesterol stearateSUBMITTER
CE(18:0)LIPID MAPS
18:0 Cholesteryl esterLIPID MAPS
cholest-5-en-3β-yl octadecanoateLIPID MAPS
Cholesterol stearateChemIDplus
UniProt Name  Source
cholesteryl octadecanoateUniProt
Manual XrefsDatabases
LMST01020007LIPID MAPS
NZ585870Patent
Registry NumbersSources
Reaxys:2068492Reaxys
CAS:35602-69-8ChemIDplus
CAS:35602-69-8NIST Chemistry WebBook
Citations