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CHEBI:74533 - N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine

ChEBI IDCHEBI:74533
ChEBI NameN-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine
Stars
ASCII NameN-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine
DefinitionA sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl.
Last Modified23 October 2015
Submittermwilliams
DownloadsMolfile
FormulaC45H89N2O6P
Net Charge0
Average Mass785.189
Monoisotopic Mass784.64583
SMILES[H][C@@](O)(/C=C/CCCCCCCCCCCCC)[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H89N2O6P/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/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1
InChIKeyVBFKEZGCUWHGSK-ADSSWVSQSA-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-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine (CHEBI:74533) has functional parent erucic acid (CHEBI:28792)
N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine (CHEBI:74533) has role mouse metabolite (CHEBI:75771)
N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine (CHEBI:74533) is a N-docosenoylsphingosine-1-phosphocholine (CHEBI:83850)
IUPAC Name 
(2S,3R,4E)-2-[(13Z)-docos-13-enoylamino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
SM(d18:1/22:1(13Z))LIPID MAPS
SPH(d18:1/22:1(13Z))HMDB
C22:1 SphingomyelinChEBI
Sphingomyelin (d18:1/22:1(13Z))HMDB
N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholineLIPID MAPS
Manual XrefsDatabases
LMSP03010072LIPID MAPS
HMDB0012104HMDB