RefMet Compound Details

MW structure30729 (View MW Metabolite Database details)
RefMet nameSM 18:0;O2/16:0
Alternative nameSM(d18:0/16:0)
Systematic nameN-(hexadecanoyl)-sphinganine-1-phosphocholine
SMILESCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionSM 34:0;O2 View other entries in RefMet with this sum composition
Exact mass704.583226 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC39H81N2O6PView other entries in RefMet with this formula
InChIInChI=1S/C39H81N2O6P/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/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1
InChIKeyQHZIGNLCLJPLCU-QPPIDDCLSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassPhosphosphingolipids
Sub ClassSM (Sphingomyelins)
Pubchem CID9939965
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving SM 18:0;O2/16:0

Rxn IDKEGG ReactionEnzyme
R08969 N-Acylsphingosine + Phosphatidylcholine <=> Sphingomyelin + 1,2-Diacyl-sn-glycerolceramide:phosphatidylcholine cholinephosphotransferase
R01891 CDP-choline + N-Acylsphingosine <=> CMP + SphingomyelinCDP-choline:N-acylsphingosine cholinephosphotransferase
R02541 Sphingomyelin + H2O <=> N-Acylsphingosine + Choline phosphateSphingomyelin cholinephosphohydrolase

Table of KEGG human pathways containing SM 18:0;O2/16:0

Pathway IDHuman Pathway# of reactions
hsa00600 Sphingolipid metabolism 2
hsa01100 Metabolic pathways 1
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