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CHEBI:59528 - N-octanoylisoglobotriaosyl ceramide

ChEBI IDCHEBI:59528
ChEBI NameN-octanoylisoglobotriaosyl ceramide
Stars
ASCII NameN-octanoylisoglobotriaosyl ceramide
DefinitionThe N-octanoyl derivative of isoglobotriaosyl ceramide.
Last Modified19 December 2016
SubmitterSteve
DownloadsMolfile
FormulaC44H81NO18
Net Charge0
Average Mass912.121
Monoisotopic Mass911.54536
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](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
InChIInChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29+,30+,31+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44-/m0/s1
InChIKeyRWHPBLFPAUXKDB-FSBZVHFBSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
N-octanoylisoglobotriaosyl ceramide (CHEBI:59528) has role epitope (CHEBI:53000)
N-octanoylisoglobotriaosyl ceramide (CHEBI:59528) is a α-D-Galp-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1↔1')-Cer (CHEBI:52570)
IUPAC Name 
N-[(2S,3R,4E)-1-{[α-D-galactopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octanamide
Synonym  Source
ISOGLOBOTRIHEXOSYLCERAMIDEPDBeChem
Manual XrefsDatabases
2Q7YPDB
IGCPDBeChem
Citations