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CHEBI:84484 - N-heneicosanoylsphingosine-1-phosphocholine

ChEBI IDCHEBI:84484
ChEBI NameN-heneicosanoylsphingosine-1-phosphocholine
Stars
ASCII NameN-heneicosanoylsphingosine-1-phosphocholine
DefinitionA sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl.
Last Modified24 February 2015
Submitternamrata
DownloadsMolfile
FormulaC44H89N2O6P
Net Charge0
Average Mass773.178
Monoisotopic Mass772.64583
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m0/s1
InChIKeyYXSZOBWVQJIWNE-QVDCKBILSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS143)
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
N-heneicosanoylsphingosine-1-phosphocholine (CHEBI:84484) has functional parent henicosanoic acid (CHEBI:39248)
N-heneicosanoylsphingosine-1-phosphocholine (CHEBI:84484) has role mouse metabolite (CHEBI:75771)
N-heneicosanoylsphingosine-1-phosphocholine (CHEBI:84484) is a sphingomyelin d18:1 (CHEBI:17636)
IUPAC Name 
(2S,3R,4E)-2-(henicosanoyloxy)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate
Synonym  Source
SM(d18:1/21:0)LIPID MAPS