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CHEBI:145489 - 1-O-{4-O-[3-(4-methylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine

ChEBI IDCHEBI:145489
ChEBI Name1-O-{4-O-[3-(4-methylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine
Stars
ASCII Name1-O-{4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
DefinitionA glycophytoceramide having a 4-O-[3-(4-methylphenyl)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 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](OCCCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H111NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-55(64)61-52(56(65)53(63)41-37-35-33-31-29-17-15-13-11-9-7-5-2)49-69-60-58(67)57(66)59(54(48-62)70-60)68-47-39-40-51-45-43-50(3)44-46-51/h43-46,52-54,56-60,62-63,65-67H,4-42,47-49H2,1-3H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
InChIKeyIQGDFHDYJBLXMJ-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-[3-(4-methylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145489) has functional parent α-D-galactose (CHEBI:28061)
1-O-{4-O-[3-(4-methylphenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145489) is a glycophytoceramide (CHEBI:59389)
IUPAC Name 
N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[3-(4-methylphenyl)propyl]-α-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
Synonyms  Source
N-{(2S,3S,4R)-1-{4-O-[3-(4-methylphenyl)propyl]-α-D-galactosyloxy}-3,4-dihydroxyoctadecan-2-yl}hexacosanamideChEBI
(2S,3S,4R)-1-{4-O-[3-(4-methylphenyl)propyl]-α-D-galactopyranosyloxy}-2-hexacosanoylaminooctadecane-3,4-diolChEBI
Citations