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N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine

Go to external page http://purl.obolibrary.org/obo/CHEBI_123116

A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.

Term info

Label

N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine

Synonyms
  • (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Subsets

3_STAR

IUPAC NAME
(2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate [ IUPAC ]

charge

0

formula

C44H89N2O6P

has obo namespace

chebi_ontology

has related synonym

N-docosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine, SM(d17:1;2/22:0), SM 39:1;2

id

CHEBI:123116

inchi

InChI=1S/C44H89N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-24-22-23-26-29-32-35-41(2)3/h33,36,41-43,47H,7-32,34-35,37-40H2,1-6H3,(H-,45,48,49,50)/b36-33+/t42-,43+/m0/s1

inchikey

RPNHAFAVDGKYBE-IRZMMJPMSA-N

mass

773.163

monoisotopicmass

772.64583

smiles

C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]