1-O-[4-O-(cyclopropylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145461)

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CHEBI:145461 - 1-O-[4-O-(cyclopropylmethyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine

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ChEBI ID	CHEBI:145461
ChEBI Name	1-O-[4-O-(cyclopropylmethyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine
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ASCII Name	1-O-[4-O-(cyclopropylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
Definition	A glycophytoceramide having a 4-O-(cyclopropylmethyl)-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	C60H109NO9
Net Charge	0
Average Mass	988.530
Monoisotopic Mass	987.81023
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C3CC3)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI	InChI=1S/C60H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-55(64)61-52(56(65)53(63)38-36-34-32-30-28-16-14-12-10-8-6-4-2)48-69-60-58(67)57(66)59(54(46-62)70-60)68-47-49-40-42-50(43-41-49)51-44-45-51/h40-43,51-54,56-60,62-63,65-67H,3-39,44-48H2,1-2H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
InChIKey	UVMOFCDMMJCIGO-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-(cyclopropylmethyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145461) has functional parent α-D-galactose (CHEBI:28061)
	1-O-[4-O-(cyclopropylmethyl)-α-D-galactosyl]-N-hexacosanoylphytosphingosine (CHEBI:145461) is a glycophytoceramide (CHEBI:59389)

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

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

Manual Xrefs	Databases
JTD	PDBeChem

Citations