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CHEBI:84983 - α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/23:0)

ChEBI IDCHEBI:84983
ChEBI Nameα-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/23:0)
Stars
ASCII Namealpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)
DefinitionA sialopentaosylceramide consisting of a α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glucosyl unit attached to a Cer(d18:1/23:0).
Last Modified23 February 2015
Submitternamrata
DownloadsMolfile
FormulaC89H158N4O39
Net Charge0
Average Mass1908.232
Monoisotopic Mass1907.05032
SMILES[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C89H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(108)93-53(54(103)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)49-121-83-72(114)71(113)75(61(47-98)124-83)126-85-74(116)81(132-89(87(119)120)42-56(105)65(91-51(4)101)79(130-89)68(110)58(107)44-95)76(62(48-99)125-85)127-82-66(92-52(5)102)77(69(111)59(45-96)122-82)128-84-73(115)80(70(112)60(46-97)123-84)131-88(86(117)118)41-55(104)64(90-50(3)100)78(129-88)67(109)57(106)43-94/h37,39,53-62,64-85,94-99,103-107,109-116H,6-36,38,40-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,108)(H,117,118)(H,119,120)/b39-37+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,64+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76-,77+,78+,79+,80-,81+,82-,83+,84-,85-,88-,89-/m0/s1
InChIKeyPYEFSQJYYAONNK-VIZLWDGASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS143)
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/23:0) (CHEBI:84983) has functional parent tricosanoic acid (CHEBI:42394)
α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/23:0) (CHEBI:84983) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/23:0) (CHEBI:84983) is a sialopentaosylceramide (CHEBI:36542)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(tricosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2→3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→3)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonym  Source
GD1-d18:1/23:0ChEBI