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CHEBI:78646 - N-hexadecanoylsphingosine-1-phosphocholine

ChEBI IDCHEBI:78646
ChEBI NameN-hexadecanoylsphingosine-1-phosphocholine
Stars
ASCII NameN-hexadecanoylsphingosine-1-phosphocholine
DefinitionA sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively.
Secondary ChEBI IDCHEBI:85591
Last Modified17 October 2016
Submitternamrata, nhn
DownloadsMolfile
FormulaC39H79N2O6P
Net Charge0
Average Mass703.043
Monoisotopic Mass702.56757
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
InChIKeyRWKUXQNLWDTSLO-GWQJGLRPSA-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-hexadecanoylsphingosine-1-phosphocholine (CHEBI:78646) has functional parent hexadecanoic acid (CHEBI:15756)
N-hexadecanoylsphingosine-1-phosphocholine (CHEBI:78646) has role mouse metabolite (CHEBI:75771)
N-hexadecanoylsphingosine-1-phosphocholine (CHEBI:78646) is a sphingomyelin d18:1/16:0 (CHEBI:106304)
IUPAC Name 
(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
(2S,3R,4E)-2-(palmitoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphateIUPAC
(2S,3R,4E)-3-hydroxy-2-(palmitoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphateIUPAC
C16 sphingomyelinMetaCyc
C16-sphingomyelinChEBI
N-hexadecanoylsphing-4-enine-1-phosphocholineChEBI
N-hexadecanoylsphingomyelinChEBI
UniProt Name  Source
N-(hexadecanoyl)-sphing-4-enine-1-phosphocholineUniProt
Manual XrefsDatabases
CPD66-42MetaCyc
HMDB0061712HMDB
LMSP03010003LIPID MAPS
Registry NumbersSources
Reaxys:4833682Reaxys
CAS:6254-89-3ChemIDplus
Citations