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CHEBI:84690 - α-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0)

ChEBI IDCHEBI:84690
ChEBI Nameα-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0)
Stars
ASCII Namealpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)
DefinitionA glycotriaosylceramide having α-D-galactosyl-(1→4)-β-D-galactosyl-(1→4)-β-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0).
Last Modified1 July 2015
Submitternamrata
DownloadsMolfile
FormulaC54H101NO18
Net Charge0
Average Mass1052.391
Monoisotopic Mass1051.70187
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-/m0/s1
InChIKeyKWGVNZWSEWAOMI-DHCJWVHISA-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-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84690) has functional parent octadecanoic acid (CHEBI:28842)
α-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84690) has role mouse metabolite (CHEBI:75771)
α-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84690) is a glycotriaosylceramide (CHEBI:36508)
IUPAC Name 
N-[(2S,3R,4E)-1-{[α-D-galactopyranosyl-(1→4)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide
Synonym  Source
Gb3(d18:1/18:0)ChEBI
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