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CHEBI:85022 - N-hexacosanoylsphinganine-1-phosphocholine

Default Structure
ChEBI IDCHEBI:85022
ChEBI NameN-hexacosanoylsphinganine-1-phosphocholine
Stars
ASCII NameN-hexacosanoylsphinganine-1-phosphocholine
DefinitionA sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively.
Last Modified25 February 2015
Submitternamrata
DownloadsMolfile
FormulaC49H101N2O6P
Net Charge0
Average Mass845.329
Monoisotopic Mass844.73973
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H101N2O6P/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/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
InChIKeyJDLBFYGFHYCXMD-JYHRMSDVSA-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-hexacosanoylsphinganine-1-phosphocholine (CHEBI:85022) has role mouse metabolite (CHEBI:75771)
N-hexacosanoylsphinganine-1-phosphocholine (CHEBI:85022) is a N-acylsphinganine-1-phosphocholine (CHEBI:67090)
N-hexacosanoylsphinganine-1-phosphocholine (CHEBI:85022) is a sphingomyelin 44:0 (CHEBI:72537)
IUPAC Name 
(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate
Synonym  Source
SM (d18:0/26:0)ChEBI