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CHEBI:124992 - N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine

ChEBI IDCHEBI:124992
ChEBI NameN-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine
Stars
ASCII NameN-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine
DefinitionA sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
Last Modified14 April 2016
DownloadsMolfile
FormulaC44H91N2O6P
Net Charge0
Average Mass775.194
Monoisotopic Mass774.66148
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C44H91N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-25-24-26-29-32-35-41(3)8-2/h41-43,47H,7-40H2,1-6H3,(H-,45,48,49,50)/t41?,42-,43+/m0/s1
InChIKeyMBRJJFOQKYCVGM-IEZDNMIOSA-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-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine (CHEBI:124992) has functional parent docosanoic acid (CHEBI:28941)
N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine (CHEBI:124992) has role Caenorhabditis elegans metabolite (CHEBI:78804)
N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine (CHEBI:124992) is a sphingomyelin (CHEBI:64583)
IUPAC Name 
(2S,3R)-2-(docosanoylamino)-3-hydroxy-14-methylhexadecyl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
N-docosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholineChEBI
SM 39:0;2ChEBI
SM(d17:0;3/22:0)ChEBI
Citations