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CHEBI:166882 - (5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide

ChEBI IDCHEBI:166882
ChEBI Name(5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide
Stars
ASCII Name(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide
DefinitionA synthetic α-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(4-pentylphenyl)amino]octyl moiety at O-1.
Last Modified23 November 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC51H92N2O10
Net Charge0
Average Mass893.301
Monoisotopic Mass892.67520
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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)CCCC(=O)Nc1ccc(CCCCC)cc1
InChIInChI=1S/C51H92N2O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-32-46(57)53-42(39-62-51-50(61)49(60)48(59)44(38-54)63-51)47(58)43(55)31-29-33-45(56)52-41-36-34-40(35-37-41)30-27-6-4-2/h34-37,42-44,47-51,54-55,58-61H,3-33,38-39H2,1-2H3,(H,52,56)(H,53,57)/t42-,43+,44+,47-,48-,49-,50+,51-/m0/s1
InChIKeyJRFCMCHAAQOEOJ-BULDXWSMSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
(5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide (CHEBI:166882) has role epitope (CHEBI:53000)
(5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide (CHEBI:166882) is a α-galactosylsphingamide (CHEBI:139111)
IUPAC Name 
(5R,6S,7S)-8-(α-D-galactopyranosyloxy)-7-hexacosanamido-5,6-dihydroxy-N-(4-pentylphenyl)octanamide
Synonyms  Source
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(4-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-2-yl]hexacosanamideIUPAC
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(4-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamideIUPAC
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamidePDBeChem
α-GSA[26,P5p]ChEBI
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