1-O-[4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145432)

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CHEBI:145432 - 1-O-[4-O-(3,4-dichlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145432
ChEBI Name	1-O-[4-O-(3,4-dichlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
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ASCII Name	1-O-[4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-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	C57H103Cl2NO9
Net Charge	0
Average Mass	1017.355
Monoisotopic Mass	1015.70099
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI	InChI=1S/C57H103Cl2NO9/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(63)60-49(53(64)50(62)38-36-34-32-30-28-16-14-12-10-8-6-4-2)45-68-57-55(66)54(65)56(51(43-61)69-57)67-44-46-40-41-47(58)48(59)42-46/h40-42,49-51,53-57,61-62,64-66H,3-39,43-45H2,1-2H3,(H,60,63)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey	FTJOYTBQNUIIIT-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-(3,4-dichlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145432) has functional parent α-D-galactose (CHEBI:28061)
	1-O-[4-O-(3,4-dichlorobenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145432) is a glycophytoceramide (CHEBI:59389)

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

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

Manual Xrefs	Databases
JU4	PDBeChem

Citations