1-O-(4-O-allyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:145462)

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CHEBI:145462 - 1-O-(4-O-allyl-α-D-galactosyl)-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145462
ChEBI Name	1-O-(4-O-allyl-α-D-galactosyl)-N-hexacosanoylphytosphingosine
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ASCII Name	1-O-(4-O-allyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-allyl-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	C53H103NO9
Net Charge	0
Average Mass	898.405
Monoisotopic Mass	897.76328
SMILES	C=CCO[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)O[C@@H]1CO
InChI	InChI=1S/C53H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h6,45-47,49-53,55-56,58-60H,3-5,7-44H2,1-2H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1
InChIKey	ALFONRPZUQLTFA-BDHLTHOMSA-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-allyl-α-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:145462) has functional parent α-D-galactose (CHEBI:28061)
	1-O-(4-O-allyl-α-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:145462) is a glycophytoceramide (CHEBI:59389)

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

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

Manual Xrefs	Databases
JTG	PDBeChem

Citations