CHEBI:84674 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/16:0)

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ChEBI Name α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/16:0)
ChEBI ID CHEBI:84674
ChEBI ASCII Name alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)
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(d18:1/16:0).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C57H104N2O21
Net Charge 0
Average Mass 1153.43650
Monoisotopic Mass 1152.71316
InChI InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,57-/m0/s1
InChIKey NURCPIMQAUMKKZ-ORNMTBJMSA-N
SMILES CCCCCCCCCCCCCCCC(=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).
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ChEBI Ontology
Outgoing α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/16:0) (CHEBI:84674) has functional parent hexadecanoic acid (CHEBI:15756)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/16:0) (CHEBI:84674) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/16:0) (CHEBI:84674) is a sialotriaosylceramide (CHEBI:36541)
IUPAC Name
(2S,3R,4E)-2-(hexadecanoylamino)-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-d18:1/16:0 ChEBI
Manual Xref Database
LMSP0601AJ01 LIPID MAPS
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Last Modified
02 July 2015