CHEBI:84676 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/20:0)

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ChEBI Name α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/20:0)
ChEBI ID CHEBI:84676
ChEBI ASCII Name alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0)
Definition A 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(d18:1/20:0).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C61H112N2O21
Net Charge 0
Average Mass 1209.54280
Monoisotopic Mass 1208.77576
InChI InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/m0/s1
InChIKey SIJZEDYROBAHFV-KURPOCNNSA-N
SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) See: MetaboLights Study
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/20:0) (CHEBI:84676) has functional parent icosanoic acid (CHEBI:28822)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/20:0) (CHEBI:84676) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/20:0) (CHEBI:84676) is a sialotriaosylceramide (CHEBI:36541)
IUPAC Name
(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)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-d18:1/20:0 ChEBI
Last Modified
02 July 2015