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CHEBI:145521 - 1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine

ChEBI IDCHEBI:145521
ChEBI Name1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine
Stars
ASCII Name1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
DefinitionA glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)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 Modified27 November 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC63H117NO9
Net Charge0
Average Mass1032.627
Monoisotopic Mass1031.87283
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(C(C)(C)C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C63H117NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44-57(67)64-54(58(68)55(66)43-39-37-35-33-31-19-17-15-13-11-9-7-2)51-72-62-60(70)59(69)61(56(50-65)73-62)71-49-41-42-52-45-47-53(48-46-52)63(3,4)5/h45-48,54-56,58-62,65-66,68-70H,6-44,49-51H2,1-5H3,(H,64,67)/t54-,55+,56+,58-,59+,60+,61-,62-/m0/s1
InChIKeyLHHGISIOVGDCEJ-ICLDEZBGSA-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-tert-butylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145521) has functional parent α-D-galactose (CHEBI:28061)
1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145521) is a glycophytoceramide (CHEBI:59389)
IUPAC Name 
N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
Synonyms  Source
(2S,3S,4R)-1-{4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactopyranosyloxy}-2-hexacosanoylaminooctadecane-3,4-diolChEBI
N-{(2S,3S,4R)-1-{4-O-[3-(4-tert-butylphenyl)propyl]-α-D-galactosyloxy}-3,4-dihydroxyoctadecan-2-yl}hexacosanamideChEBI
N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{3-[4-(2-methylpropan-2-yl)phenyl]propyl}-α-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamideIUPAC
Citations