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CHEBI:61087 - α-D-GlcpNAc-(1→2)-3-PEA-L-α-D-Hepp-(1→3)-[α-D-Galp-(1→4)-β-D-Galp-(1→4)-β-D-Glcp-(1→4)]-L-Hepp-(1→5)-α-Kdo

ChEBI IDCHEBI:61087
ChEBI Nameα-D-GlcpNAc-(1→2)-3-PEA-L-α-D-Hepp-(1→3)-[α-D-Galp-(1→4)-β-D-Galp-(1→4)-β-D-Glcp-(1→4)]-L-Hepp-(1→5)-α-Kdo
Stars
ASCII Namealpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-L-Hepp-(1->5)-alpha-Kdo
DefinitionA heptasaccharide derivative corresponding to the core oligosaccharide of the L1 immunotype of Neisseria meningitidis.
Last Modified12 January 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC50H87N2O43P
Net Charge0
Average Mass1435.191
Monoisotopic Mass1434.44202
SMILES[H][C@]1([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O[C@H]1O[C@]([H])([C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(=O)(O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C50H87N2O43P/c1-12(60)52-21-24(67)22(65)17(8-56)82-43(21)93-42-40(95-96(79,80)81-3-2-51)31(74)33(14(62)5-53)86-48(42)91-39-32(75)47(87-34-13(61)4-50(78,49(76)77)94-36(34)16(64)7-55)88-35(15(63)6-54)41(39)92-46-30(73)27(70)38(20(11-59)85-46)90-45-29(72)26(69)37(19(10-58)84-45)89-44-28(71)25(68)23(66)18(9-57)83-44/h13-48,53-59,61-75,78H,2-11,51H2,1H3,(H,52,60)(H,76,77)(H,79,80)/t13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,50-/m1/s1
InChIKeyKQVCZTXMANQCKU-PFZLQFBUSA-N
ChEBI Ontology
Outgoing Relation(s)
α-D-GlcpNAc-(1→2)-3-PEA-L-α-D-Hepp-(1→3)-[α-D-Galp-(1→4)-β-D-Galp-(1→4)-β-D-Glcp-(1→4)]-L-Hepp-(1→5)-α-Kdo (CHEBI:61087) is a heptasaccharide derivative (CHEBI:63568)
IUPAC Name 
2-acetamido-2-deoxy-α-D-glucopyranosyl-(1→2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-α-D-manno-heptopyranosyl-(1→3)-[α-D-galactopyranosyl-(1→4)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl-(1→4)]-L-glycero-α-D-manno-heptopyranosyl-(1→5)-3-deoxy-α-D-manno-oct-2-ulopyranosonic acid
Registry NumbersSources
Reaxys:4173871Reaxys
Citations