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CHEBI:79101 - ganglioside X1

ChEBI IDCHEBI:79101
ChEBI Nameganglioside X1
Stars
DefinitionA sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two 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 Modified6 November 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC89H157N5O41
Net Charge0
Average Mass1953.229
Monoisotopic Mass1952.03540
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]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/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(57(42-99)126-85)129-86-73(118)80(76(58(43-100)127-86)130-82-62(91-47(4)103)69(114)66(111)54(39-96)123-82)133-84-64(93-49(6)105)78(68(113)56(41-98)125-84)132-87-74(119)81(77(59(44-101)128-87)131-83-63(92-48(5)104)70(115)67(112)55(40-97)124-83)135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,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-,89-/m0/s1
InChIKeyDCDUFQXTYNEZMU-GAVVVKQLSA-N
ChEBI Ontology
Outgoing Relation(s)
ganglioside X1 (CHEBI:79101) is a sialohexaosylceramide (CHEBI:36545)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)-[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→4)-β-D-glucopyranoside
Synonyms  Source
β-D-GalNAc-(1→4)-[β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1)-N-octadecanoylsphingosineChEBI
β-D-GalNAc-(1→4)-[β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1)-N-stearoylsphingosineChEBI
monosialoganglioside X1ChEBI
X1 gangliosideChEBI
Registry NumbersSources
Reaxys:21134576Reaxys
Citations