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CHEBI:145519 - 1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyl)-N-hexacosanoylphytosphingosine

ChEBI IDCHEBI:145519
ChEBI Name1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyl)-N-hexacosanoylphytosphingosine
Stars
ASCII Name1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
DefinitionA glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated α-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens.
Last Modified26 November 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC60H108F3NO9
Net Charge0
Average Mass1044.516
Monoisotopic Mass1043.79762
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(C(F)(F)F)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H108F3NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41-54(67)64-51(55(68)52(66)40-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-59-57(70)56(69)58(53(47-65)73-59)71-46-38-39-49-42-44-50(45-43-49)60(61,62)63/h42-45,51-53,55-59,65-66,68-70H,3-41,46-48H2,1-2H3,(H,64,67)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1
InChIKeyOCGHIVNBYKAEJL-KGHBESKYSA-N
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:145519) has functional parent α-D-galactose (CHEBI:28061)
1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:145519) is a glycophytoceramide (CHEBI:59389)
IUPAC Name 
N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide
Synonyms  Source
(2S,3S,4R)-1-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactopyranosyloxy)-2-hexacosanoylaminooctadecane-3,4-diolChEBI
N-[(2S,3S,4R)-1-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamideChEBI
(2S,3S,4R)-1-{4-O-[3-(4-trifluoromethylphenyl)propyl]-α-D-galac-topyranosyloxy}-2-hexacosanoylaminooctadecane-3,4-diolChEBI
Citations