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CHEBI:166906 - (5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide

ChEBI IDCHEBI:166906
ChEBI Name(5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide
Stars
ASCII Name(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide
DefinitionA synthetic α-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(4-pentylphenyl)amino]octyl moiety at O-1.
Last Modified25 November 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC33H56N2O10
Net Charge0
Average Mass640.815
Monoisotopic Mass640.39350
SMILESCCCCCCCC(=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/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
InChIKeyQRKKVWUBZQVXAZ-CQFDOILESA-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-octanamido-N-(4-pentylphenyl)octanamide (CHEBI:166906) has role epitope (CHEBI:53000)
(5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide (CHEBI:166906) is a α-galactosylsphingamide (CHEBI:139111)
IUPAC Name 
(5R,6S,7S)-8-(α-D-galactopyranosyloxy)-7-octanamido-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)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]octanamideIUPAC
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]octanamidePDBeChem
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]octanamideIUPAC
α-GSA[8,P5p]PDBeChem
Manual XrefsDatabases
J76PDBeChem
Citations