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CHEBI:72586 - HS44

ChEBI IDCHEBI:72586
ChEBI NameHS44
Stars
DefinitionAn N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist α-galactosylceramide.
Last Modified25 February 2013
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC50H100N2O7
Net Charge0
Average Mass841.357
Monoisotopic Mass840.75305
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1
InChIKeyXXEARWSQDQWKKF-KVWQTNEHSA-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)
HS44 (CHEBI:72586) has role epitope (CHEBI:53000)
HS44 (CHEBI:72586) is a N-acyl-1-deoxy-4-hydroxysphinganine (CHEBI:67112)
HS44 (CHEBI:72586) is a amino cyclitol (CHEBI:61689)
IUPAC Name 
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
Synonym  Source
HS44 aminocyclitol ceramideChEBI
Manual XrefsDatabases
H4SPDBeChem
Citations