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CHEBI:185051 - (2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium

ChEBI IDCHEBI:185051
ChEBI Name(2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H100N2O6P
Net Charge+1
Average Mass844.321
Monoisotopic Mass843.73135
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/p+1/b42-40+/t47-,48+/m0/s1
InChIKeyVRAWSAPVSSLIRI-MVUJCARGSA-O
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
(2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium (CHEBI:185051) is a phosphosphingolipid (CHEBI:35786)
IUPAC Name 
2-[[(E,2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Manual XrefsDatabases
HMDB0011698HMDB
C00550KEGG COMPOUND
4446710ChemSpider
SphingomyelinsMetaCyc