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CHEBI:74532 - N-docosanoylsphingosine-1-phosphocholine

ChEBI IDCHEBI:74532
ChEBI NameN-docosanoylsphingosine-1-phosphocholine
Stars
ASCII NameN-docosanoylsphingosine-1-phosphocholine
DefinitionA sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl
Last Modified3 October 2016
Submittermwilliams
DownloadsMolfile
FormulaC45H91N2O6P
Net Charge0
Average Mass787.205
Monoisotopic Mass786.66148
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1
InChIKeyFJJANLYCZUNFSE-TWKUQIQBSA-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-docosanoylsphingosine-1-phosphocholine (CHEBI:74532) has functional parent docosanoic acid (CHEBI:28941)
N-docosanoylsphingosine-1-phosphocholine (CHEBI:74532) has role mouse metabolite (CHEBI:75771)
N-docosanoylsphingosine-1-phosphocholine (CHEBI:74532) is a sphingomyelin 40:1 (CHEBI:72528)
N-docosanoylsphingosine-1-phosphocholine (CHEBI:74532) is a sphingomyelin d18:1 (CHEBI:17636)
IUPAC Name 
(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
behenoyl sphingomyelinChEBI
behenoyl sphingomyelin (d18:1/22:0)ChEBI
C22 SphingomyelinLIPID MAPS
N-(docosanoyl)-sphing-4-enine-1-phosphocholineChEBI
N-(docosanoyl)-sphingosine-1-phosphocholineChEBI
SM(d18:1/22:0)LIPID MAPS
Manual XrefsDatabases
HMDB0012103HMDB
LMSP03010006LIPID MAPS