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CHEBI:84681 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/24:0)

ChEBI IDCHEBI:84681
ChEBI Nameα-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/24:0)
Stars
ASCII Namealpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)
DefinitionA sialotriaosylceramide consisting of β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:0).
Last Modified2 July 2015
Submitternamrata
DownloadsMolfile
FormulaC65H120N2O21
Net Charge0
Average Mass1265.668
Monoisotopic Mass1264.83836
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](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1
InChIKeyJUZJEIYRVNAPCT-AKLUEIBQSA-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→4)-β-D-Glc-(1↔1')-Cer(d18:1/24:0) (CHEBI:84681) has functional parent tetracosanoic acid (CHEBI:28866)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/24:0) (CHEBI:84681) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/24:0) (CHEBI:84681) is a sialotriaosylceramide (CHEBI:36541)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)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)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonym  Source
GM3-d18:1/24:0ChEBI
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