1-O-[4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145459)

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CHEBI:145459 - 1-O-[4-O-(4-tert-butylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145459
ChEBI Name	1-O-[4-O-(4-tert-butylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
Stars
ASCII Name	1-O-[4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-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	C61H113NO9
Net Charge	0
Average Mass	1004.573
Monoisotopic Mass	1003.84153
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI	InChI=1S/C61H113NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55(65)62-52(56(66)53(64)41-39-37-35-33-31-19-17-15-13-11-9-7-2)49-70-60-58(68)57(67)59(54(47-63)71-60)69-48-50-43-45-51(46-44-50)61(3,4)5/h43-46,52-54,56-60,63-64,66-68H,6-42,47-49H2,1-5H3,(H,62,65)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
InChIKey	SSSKPQWRYUMYKD-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-(4-tert-butylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145459) has functional parent α-D-galactose (CHEBI:28061)
	1-O-[4-O-(4-tert-butylbenzyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145459) is a glycophytoceramide (CHEBI:59389)

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

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

Manual Xrefs	Databases
JU1	PDBeChem

Citations