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CHEBI:85023 - N-tridecanoylsphingosine-1-phosphocholine

ChEBI IDCHEBI:85023
ChEBI NameN-tridecanoylsphingosine-1-phosphocholine
Stars
ASCII NameN-tridecanoylsphingosine-1-phosphocholine
DefinitionA sphingomyelin d18:1 in which the acyl group specified is tridecanoyl.
Last Modified25 February 2015
Submitternamrata
DownloadsMolfile
FormulaC36H73N2O6P
Net Charge0
Average Mass660.962
Monoisotopic Mass660.52062
SMILES[H][C@@](O)(/C=C/CCCCCCCCCCCCC)[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h27,29,34-35,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/b29-27+/t34-,35+/m0/s1
InChIKeyCANBGAIKNASUDF-WSYRTZMQSA-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-tridecanoylsphingosine-1-phosphocholine (CHEBI:85023) has functional parent tridecanoic acid (CHEBI:45919)
N-tridecanoylsphingosine-1-phosphocholine (CHEBI:85023) has role mouse metabolite (CHEBI:75771)
N-tridecanoylsphingosine-1-phosphocholine (CHEBI:85023) is a sphingomyelin d18:1 (CHEBI:17636)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(tridecanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate
Synonym  Source
SM (d18:1/13:0)ChEBI