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CHEBI:197339 - α-N-acetylneuraminyl-(2→8)-α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-N-acetyl-D-glucosamine 6-sulfate(3−)

ChEBI IDCHEBI:197339
ChEBI Nameα-N-acetylneuraminyl-(2→8)-α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-N-acetyl-D-glucosamine 6-sulfate(3−)
Stars
ASCII Namealpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine 6-sulfate(3-)
DefinitionMajor species at pH 7.3
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC36H56N3O30S
Net Charge-3
Average Mass1042.902
Monoisotopic Mass1042.26858
SMILES[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@]2([H])O[C@@](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)[O-])O[C@@H]3CO)(C(=O)[O-])C[C@H](O)[C@H]2NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C36H59N3O30S/c1-10(43)37-19-13(46)4-35(33(55)56,68-29(19)22(49)15(48)6-40)66-16(7-41)23(50)30-20(38-11(2)44)14(47)5-36(69-30,34(57)58)67-28-17(8-42)64-32(26(53)25(28)52)65-27-18(9-62-70(59,60)61)63-31(54)21(24(27)51)39-12(3)45/h13-32,40-42,46-54H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,55,56)(H,57,58)(H,59,60,61)/p-3/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31?,32-,35+,36+/m0/s1
InChIKeyBJWWWNVSUWWREA-DVTRKUHYSA-K
ChEBI Ontology
Outgoing Relation(s)
α-N-acetylneuraminyl-(2→8)-α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-N-acetyl-D-glucosamine 6-sulfate(3−) (CHEBI:197339) is a organosulfate oxoanion (CHEBI:58958)
UniProt Name  Source
α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-6S-D-GlcNAcUniProt
Citations