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CHEBI:145486 - 1-O-[4-O-(4-phenylbutyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

ChEBI IDCHEBI:145486
ChEBI Name1-O-[4-O-(4-phenylbutyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
Stars
ASCII Name1-O-[4-O-(4-phenylbutyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
DefinitionA glycophytoceramide having a 4-O-(4-phenylbutyl)-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 Modified25 November 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC60H111NO9
Net Charge0
Average Mass990.546
Monoisotopic Mass989.82588
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H111NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-47-55(64)61-52(56(65)53(63)46-39-34-32-30-28-16-14-12-10-8-6-4-2)50-69-60-58(67)57(66)59(54(49-62)70-60)68-48-42-41-45-51-43-37-36-38-44-51/h36-38,43-44,52-54,56-60,62-63,65-67H,3-35,39-42,45-50H2,1-2H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
InChIKeyMUCARRKSVAEHNF-XRRYKDCJSA-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-(4-phenylbutyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145486) has functional parent α-D-galactose (CHEBI:28061)
1-O-[4-O-(4-phenylbutyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145486) is a glycophytoceramide (CHEBI:59389)
IUPAC Name 
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(4-phenylbutyl)-α-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
Synonyms  Source
N-{(2S,3S,4R)-1-[4-O-(4-phenylbutyl)-α-D-galactosyloxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamideChEBI
(2S,3S,4R)-1-[4-O-(4-phenylbutyl)-α-D-galactopyranosyloxy]-2-hexacosanoylaminooctadecane-3,4-diolChEBI
Citations