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CHEBI:85016 - N-henicosanoylsphinganine-1-phosphocholine

ChEBI IDCHEBI:85016
ChEBI NameN-henicosanoylsphinganine-1-phosphocholine
Stars
ASCII NameN-henicosanoylsphinganine-1-phosphocholine
DefinitionA N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl.
Last Modified25 February 2015
Submitternamrata
DownloadsMolfile
FormulaC44H91N2O6P
Net Charge0
Average Mass775.194
Monoisotopic Mass774.66148
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H91N2O6P/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/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/t42-,43+/m0/s1
InChIKeyRKFZWGKFJRROLE-WZYYJWNZSA-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-henicosanoylsphinganine-1-phosphocholine (CHEBI:85016) has functional parent henicosanoic acid (CHEBI:39248)
N-henicosanoylsphinganine-1-phosphocholine (CHEBI:85016) has role mouse metabolite (CHEBI:75771)
N-henicosanoylsphinganine-1-phosphocholine (CHEBI:85016) is a N-acylsphinganine-1-phosphocholine (CHEBI:67090)
IUPAC Name 
(2S,3R)-2-(henicosanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate
Synonym  Source
SM (d18:0/21:0)ChEBI