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CHEBI:86510 - N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide

ChEBI IDCHEBI:86510
ChEBI NameN-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
Stars
ASCII NameN-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
DefinitionA glycosphingolipid identical with α-galactosylceramide (α-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom.
Last Modified16 July 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC50H99NO8S
Net Charge0
Average Mass874.408
Monoisotopic Mass873.70914
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKeyMSKBSPRYFRAUPB-BYSUZVQFSA-N
Roles Classification
Biological Role:
antigen  Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC).
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide (CHEBI:86510) has functional parent 1-O-(α-D-galactosyl)-N-hexacosanoylphytosphingosine (CHEBI:466659)
N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide (CHEBI:86510) has role antigen (CHEBI:59132)
N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide (CHEBI:86510) is a glycosphingolipid (CHEBI:24402)
N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide (CHEBI:86510) is a thiocarboxamide (CHEBI:47956)
IUPAC Name 
N-[(2S,3S,4R)-1-(α-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
Synonym  Source
DB06-1ChEBI
Manual XrefsDatabases
4LXPDBeChem
Registry NumbersSources
Reaxys:21391481Reaxys
Citations