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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (5R,6S,7S)-5,6-dihydroxy-8-(α-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide
ChEBI ID CHEBI:166906
ChEBI ASCII Name (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C33H56N2O10
Net Charge 0
Average Mass 640.815
Monoisotopic Mass 640.39350
InChI InChI=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
InChIKey QRKKVWUBZQVXAZ-CQFDOILESA-N
SMILES CCCCCCCC(=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)NC1=CC=C(CCCCC)C=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)-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 Sources
α-GSA[8,P5p] PDBeChem
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]octanamide IUPAC
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]octanamide IUPAC
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]octanamide PDBeChem
Manual Xref Database
J76 PDBeChem
View more database links
Citation Waiting for Citations Type Source
31391251 PubMed citation Europe PMC
Last Modified
25 November 2020