CHEBI:166871 - (5R,6S,7S)-7-dodecanamido-8-(α-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide

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ChEBI Name (5R,6S,7S)-7-dodecanamido-8-(α-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
ChEBI ID CHEBI:166871
ChEBI ASCII Name (5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
Definition A synthetic α-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(dodecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C38H66N2O10
Net Charge 0
Average Mass 710.950
Monoisotopic Mass 710.47175
InChI InChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1
InChIKey IUMALAAYPYPBAP-RYYFEHCXSA-N
SMILES CCCCCCCCCCCC(=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)NCCCCCCC1=CC=CC=C1
Roles Classification
Biological Role(s): 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.
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ChEBI Ontology
Outgoing (5R,6S,7S)-7-dodecanamido-8-(α-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide (CHEBI:166871) has role epitope (CHEBI:53000)
(5R,6S,7S)-7-dodecanamido-8-(α-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide (CHEBI:166871) is a α-galactosylsphingamide (CHEBI:139111)
IUPAC Name
(5R,6S,7S)-7-dodecanamido-8-(α-D-galactopyranosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
Synonyms Sources
(5R,6S,7S)-5,6-dihydroxy-7-dodecanamido-8-(α-D-galactosyloxy)-N-(6-phenylhexyl)octanamide ChEBI
α-GSA[12,6P] PDBeChem
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide PDBeChem
Manual Xref Database
ELM PDBeChem
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Citation Waiting for Citations Type Source
31391251 PubMed citation Europe PMC
Last Modified
24 November 2020