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CHEBI:76067 - 1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine

ChEBI IDCHEBI:76067
ChEBI Name1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine
Stars
ASCII Name1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine
DefinitionA galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl.
Last Modified24 October 2013
SubmitterSteve
DownloadsMolfile
FormulaC46H89NO12S
Net Charge0
Average Mass880.280
Monoisotopic Mass879.61055
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)[C@H](O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/b34-32+/t38-,39+,40+,41+,42-,43+,44-,46+/m0/s1
InChIKeySONRUZAYRBQUDC-MXFRPCGWSA-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-[(2R)-2-hydroxybehenoyl]sphingosine (CHEBI:76067) is a N-acyl-β-D-galactosylsphingosine (CHEBI:18390)
1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine (CHEBI:76067) is a galactosylceramide sulfate (CHEBI:18318)
1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine (CHEBI:76067) is conjugate acid of 1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1−) (CHEBI:75961)
Incoming Relation(s)
1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1−) (CHEBI:75961) is conjugate base of 1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine (CHEBI:76067)
IUPAC Name 
(2R)-2-hydroxy-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]octadec-4-en-2-yl}docosanamide
Synonyms  Source
1-(3-O-sulfo-β-D-galactosyl)-N-[(2R)-2-hydroxydocosanoyl]sphingosineChEBI
2-hydroxydocosanoyl sulfatideChEBI
2-hydroxydocosanoylgalactosylceramide sulfateChEBI