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CHEBI:76098 - 1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine

Default Structure
ChEBI IDCHEBI:76098
ChEBI Name1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine
Stars
ASCII Name1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine
DefinitionA galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as docosanoyl.
Last Modified28 October 2013
SubmitterSteve
DownloadsMolfile
FormulaC46H89NO11S
Net Charge0
Average Mass864.281
Monoisotopic Mass863.61563
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44+,45-,46+/m0/s1
InChIKeyUAKYQMHTPLVMJD-VKNIJNTKSA-N
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine (CHEBI:76098) is a N-acyl-β-D-galactosylsphingosine (CHEBI:18390)
1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine (CHEBI:76098) is a galactosylceramide sulfate (CHEBI:18318)
1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine (CHEBI:76098) is conjugate acid of 1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine(1−) (CHEBI:75973)
Incoming Relation(s)
1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine(1−) (CHEBI:75973) is conjugate base of 1-(3-O-sulfo-β-D-galactosyl)-N-docosanoylsphingosine (CHEBI:76098)
IUPAC Name 
N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]octadec-4-en-2-yl}docosanamide
Synonym  Source
1-(3-O-sulfo-β-D-galactosyl)-N-behenoylsphingosineChEBI