RefMet Compound Details

MW structure30766 (View MW Metabolite Database details)
RefMet nameSM 16:1;O2/20:0
Alternative nameSM(d16:1/20:0)
Systematic nameN-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionSM 36:1;O2 View other entries in RefMet with this sum composition
Exact mass730.598876 (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
FormulaC41H83N2O6PView other entries in RefMet with this formula
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-
32-30-28-26-24-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
InChIKeyCYAOJEYKBPRRNW-YJFXYUILSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassPhosphosphingolipids
Sub ClassSM (Sphingomyelins)
Pubchem CID52931165
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving SM 16:1;O2/20:0

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 16:1;O2/20:0

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