1-O-[4-O-(4-chlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145463)

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CHEBI:145463 - 1-O-[4-O-(4-chlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145463
ChEBI Name	1-O-[4-O-(4-chlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
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ASCII Name	1-O-[4-O-(4-chlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-(4-chlorobenzyl)-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 Modified	21 November 2019
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C57H104ClNO9
Net Charge	0
Average Mass	982.910
Monoisotopic Mass	981.73996
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI	InChI=1S/C57H104ClNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey	CFQJQRHBXFESJN-VSVWWTSQSA-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-chlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145463) has functional parent α-D-galactose (CHEBI:28061)
	1-O-[4-O-(4-chlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145463) is a glycophytoceramide (CHEBI:59389)

IUPAC Name
N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-α-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

Synonyms	Source
(2S,3S,4R)-1-[4-O-(4-chlorobenzyl)-α-D-galactopyranosyloxy]-2-hexacosanoylaminooctadecane-3,4-diol	ChEBI
N-{(2S,3S,4R)-1-[4-O-(4-chlorobenzyl)-α-D-galactopyranosyloxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide	IUPAC
N-{(2S,3S,4R)-1-[4-O-(4-chlorobenzyl)-α-D-galactosyloxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide	ChEBI
N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	PDBeChem

Manual Xrefs	Databases
JTM	PDBeChem

Citations