1-O-[4-O-(4-methylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145433)

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CHEBI:145433 - 1-O-[4-O-(4-methylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145433
ChEBI Name	1-O-[4-O-(4-methylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
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ASCII Name	1-O-[4-O-(4-methylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-(4-methylbenzyl)-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	C58H107NO9
Net Charge	0
Average Mass	962.492
Monoisotopic Mass	961.79458
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI	InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1
InChIKey	GIVNZRSPYYODFU-NDRZXRLISA-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-methylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145433) has functional parent α-D-galactose (CHEBI:28061)
	1-O-[4-O-(4-methylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145433) is a glycophytoceramide (CHEBI:59389)

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

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

Manual Xrefs	Databases
JTJ	PDBeChem

Citations