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CHEBI:119674 - N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine

ChEBI IDCHEBI:119674
ChEBI NameN-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
Stars
ASCII NameN-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
DefinitionA sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
Last Modified14 April 2016
DownloadsMolfile
FormulaC47H95N2O6P
Net Charge0
Average Mass815.259
Monoisotopic Mass814.69278
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C47H95N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(51)48-45(43-55-56(52,53)54-42-41-49(4,5)6)46(50)39-36-33-30-28-27-29-32-35-38-44(3)8-2/h36,39,44-46,50H,7-35,37-38,40-43H2,1-6H3,(H-,48,51,52,53)/b39-36+/t44?,45-,46+/m0/s1
InChIKeyIUXQQZFJFXDYQR-VOGAPEMXSA-N
Species of MetaboliteComponentSourceComments
Caenorhabditis elegans (ncbitaxon:6239) - PubMed (23894595)
Roles Classification
Biological Role:
Caenorhabditis elegans metabolite  A nematode metabolite produced by Caenorhabditis elegans.
ChEBI Ontology
Outgoing Relation(s)
N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine (CHEBI:119674) has functional parent 14-methylhexadecasphingosine (CHEBI:83988)
N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine (CHEBI:119674) has functional parent pentacosanoic acid (CHEBI:39420)
N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine (CHEBI:119674) has role Caenorhabditis elegans metabolite (CHEBI:78804)
N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine (CHEBI:119674) is a sphingomyelin 42:1 (CHEBI:72533)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-14-methyl-2-(pentacosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
N-pentacosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholineChEBI
SM (d17:1;3/25:0)ChEBI
SM 42:1;3ChEBI
Citations