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CHEBI:84986 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0)

ChEBI IDCHEBI:84986
ChEBI Nameα-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0)
Stars
ASCII Namealpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)
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(d18:1/21:0).
Last Modified23 February 2015
Submitternamrata
DownloadsMolfile
FormulaC62H114N2O21
Net Charge0
Average Mass1223.587
Monoisotopic Mass1222.79141
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)CCCCCCCCCCCCCCCCCCCC)[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/C62H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-49(72)64-43(44(69)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h33,35,43-48,50-60,65-67,69-71,73-77H,4-32,34,36-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79)/b35-33+/t43-,44+,45-,46+,47+,48+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,62-/m0/s1
InChIKeyFWACHXQPQUXIMV-UKBBABHFSA-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(d18:1/21:0) (CHEBI:84986) has functional parent henicosanoic acid (CHEBI:39248)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0) (CHEBI:84986) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0) (CHEBI:84986) is a sialotriaosylceramide (CHEBI:36541)
IUPAC Name 
(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxyoctadec-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-d18:1/21:0ChEBI