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CHEBI:79100 - ganglioside X2

ChEBI IDCHEBI:79100
ChEBI Nameganglioside X2
Stars
DefinitionA sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a β-linkage.
Last Modified10 July 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC95H167N5O46
Net Charge0
Average Mass2115.370
Monoisotopic Mass2114.08822
SMILES[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3NC(C)=O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(116)100-51(52(113)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-131-90-76(126)74(124)79(59(43-106)136-90)139-92-77(127)85(80(60(44-107)137-92)140-88-65(98-49(5)111)82(70(120)57(41-104)133-88)142-91-75(125)73(123)69(119)56(40-103)135-91)144-89-66(99-50(6)112)83(71(121)58(42-105)134-89)143-93-78(128)86(81(61(45-108)138-93)141-87-64(97-48(4)110)72(122)68(118)55(39-102)132-87)146-95(94(129)130)37-53(114)63(96-47(3)109)84(145-95)67(117)54(115)38-101/h33,35,51-61,63-93,101-108,113-115,117-128H,7-32,34,36-46H2,1-6H3,(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H,100,116)(H,129,130)/b35-33+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82+,83+,84+,85+,86+,87-,88-,89-,90+,91-,92-,93-,95-/m0/s1
InChIKeyZKJVOCWUVOZHGQ-DQNFQXDFSA-N
ChEBI Ontology
Outgoing Relation(s)
ganglioside X2 (CHEBI:79100) is a sialoheptaosylceramide (CHEBI:60914)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)]-β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→3)-[β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonyms  Source
β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-[β-D-Gal-(1→3)-β-D-GalNAc-(1→4)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1)-N-octadecanoylsphingosineChEBI
β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-[β-D-Gal-(1→3)-β-D-GalNAc-(1→4)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1)-N-stearoylsphingosineChEBI
X2 gangliosideChEBI
monosialoganglioside X2ChEBI
Registry NumbersSources
Reaxys:22713229Reaxys
Citations