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CHEBI:140659 - 6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-α-D-fucosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactosyloxy]hexane}

ChEBI IDCHEBI:140659
ChEBI Name6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-α-D-fucosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactosyloxy]hexane}
Stars
ASCII Name6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane}
DefinitionAn oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-α-D-fucosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881).
Last Modified3 May 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC74H124N6O42S2
Net Charge0
Average Mass1833.940
Monoisotopic Mass1832.71930
SMILES[H][C@@]1([C@H](O)CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCCCCCSSCCCCCCO[C@@H]4O[C@@H]5CO[C@@](C)(C(=O)O)O[C@@H]5[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](C)[C@H](N)[C@H](O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)O[C@@H]4CO[C@@](C)(C(=O)O)O[C@H]34)O[C@H](CO)[C@@H]2O[C@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C74H124N6O42S2/c1-27-39(75)45(91)41(77-29(3)85)63(107-27)115-55-35(23-83)109-65(43(79-31(5)87)59(55)117-69-49(95)47(93)53(113-69)33(89)21-81)119-61-51(97)67(111-37-25-105-73(7,71(99)100)121-57(37)61)103-17-13-9-11-15-19-123-124-20-16-12-10-14-18-104-68-52(98)62(58-38(112-68)26-106-74(8,122-58)72(101)102)120-66-44(80-32(6)88)60(118-70-50(96)48(94)54(114-70)34(90)22-82)56(36(24-84)110-66)116-64-42(78-30(4)86)46(92)40(76)28(2)108-64/h27-28,33-70,81-84,89-98H,9-26,75-76H2,1-8H3,(H,77,85)(H,78,86)(H,79,87)(H,80,88)(H,99,100)(H,101,102)/t27-,28-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,73-,74-/m1/s1
InChIKeyYHGQVDVPKFKZAI-RTSTTWNMSA-N
ChEBI Ontology
Outgoing Relation(s)
6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-α-D-fucosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactosyloxy]hexane} (CHEBI:140659) is a oligosaccharide derivative (CHEBI:63563)
6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-α-D-fucosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactosyloxy]hexane} (CHEBI:140659) is a organic disulfide (CHEBI:35489)
IUPAC Name 
6-[(6-{[2-acetamido-4-amino-2,4,6-trideoxy-α-D-galactopyranosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranosyl]oxy}hexyl)disulfanyl]hexyl 2-acetamido-4-amino-2,4,6-trideoxy-α-D-galactopyranosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranose
Synonyms  Source
6,6'-dithiobis{1-[2-acetamido-4-amino-2,4,6-trideoxy-α-D-galactopyranosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranosyloxy]hexane}ChEBI
6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-α-D-fucopyranosyl-(1→4)-[β-D-galactofuranosyl-(1→3)]-2-acetamido-2-deoxy-α-D-galactopyranosyl-(1→3)-4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranosyloxy]hexane}ChEBI
Citations