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CHEBI:146269 - N-(3-{[α-D-GalNAc-(1→4)-α-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide

ChEBI IDCHEBI:146269
ChEBI NameN-(3-{[α-D-GalNAc-(1→4)-α-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide
Stars
ASCII NameN-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide
DefinitionA disaccharide derivative in which N-acetyl-α-D-galactosaminyl-(1→4)-N-acetyl-α-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-α-(1→4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries.
Last Modified6 March 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC44H78N6O20S
Net Charge0
Average Mass1043.197
Monoisotopic Mass1042.49916
SMILES[H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@]1([H])NC(=O)N2
InChIInChI=1S/C44H78N6O20S/c1-27(53)47-36-39(58)38(57)30(24-51)68-43(36)70-41-31(25-52)69-42(37(40(41)59)48-28(2)54)67-11-5-9-45-34(56)8-12-61-14-16-63-18-20-65-22-23-66-21-19-64-17-15-62-13-10-46-33(55)7-4-3-6-32-35-29(26-71-32)49-44(60)50-35/h29-32,35-43,51-52,57-59H,3-26H2,1-2H3,(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H2,49,50,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39+,40+,41-,42-,43+/m0/s1
InChIKeyCJTYFHCGCIBPHA-GFVBJPICSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
N-(3-{[α-D-GalNAc-(1→4)-α-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide (CHEBI:146269) is a biotins (CHEBI:51570)
N-(3-{[α-D-GalNAc-(1→4)-α-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide (CHEBI:146269) is a disaccharide derivative (CHEBI:63353)
IUPAC Name 
N-(3-{[2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-α-D-galactopyranosyl]oxy}propyl)-23-oxo-27-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10,13,16,19-hexaoxa-22-azaheptacosan-1-amide
Synonyms  Source
N-(3-{[N-acetyl-α-D-galactosaminyl-(1→4)-N-acetyl-α-D-galactosaminyl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxaheptacosan-1-amideChEBI
3-(21-biotinamino-4,7,10,13,16,19-hexaoxagenicaminoamino)-propyl 2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-α-D-galactopyranosideChEBI
N-(3-{[2-acetamido-4-O-(2-acetamido-2-deoxy-α-D-galactopyranosyl)-2-deoxy-α-D-galactopyranosyl]oxy}propyl)-23-oxo-27-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10,13,16,19-hexaoxa-22-azaheptacosan-1-amideIUPAC
(3aS,4S,6aR)-N-[25-[[2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-α-D-galactopyranosyl]-2-deoxy-α-D-galactopyranosyl]oxy]-21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacos-1-yl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamideChEBI
Citations