EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:145513 - 1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine

ChEBI IDCHEBI:145513
ChEBI Name1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine
Stars
ASCII Name1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
DefinitionA glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)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
FormulaC59H107Cl2NO9
Net Charge0
Average Mass1045.409
Monoisotopic Mass1043.73229
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C59H107Cl2NO9/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(65)62-51(55(66)52(64)40-36-34-32-30-28-16-14-12-10-8-6-4-2)47-70-59-57(68)56(67)58(53(46-63)71-59)69-44-38-39-48-42-43-49(60)50(61)45-48/h42-43,45,51-53,55-59,63-64,66-68H,3-41,44,46-47H2,1-2H3,(H,62,65)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1
InChIKeyCUIUNMUGJAQHCR-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-(3,4-dichlorophenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145513) has functional parent α-D-galactose (CHEBI:28061)
1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactosyl}-N-hexacosanoylphytosphingosine (CHEBI:145513) is a glycophytoceramide (CHEBI:59389)
IUPAC Name 
N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
Synonyms  Source
N-{(2S,3S,4R)-1-{4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactosyloxy}-3,4-dihydroxyoctadecan-2-yl}hexacosanamideChEBI
(2S,3S,4R)-1-{4-O-[3-(3,4-dichlorophenyl)propyl]-α-D-galactopyranosyloxy}-2-hexacosanoylaminooctadecane-3,4-diolChEBI
Citations