RefMet Compound Details

RefMet IDRM0138870
MW structure30731 (View MW Metabolite Database details)
RefMet nameSM 18:1;O2/22:0
Alternative nameSM(d18:1/22:0)
Systematic nameN-(docosanoyl)-sphing-4-enine-1-phosphocholine
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionSM 40:1;O2 View other entries in RefMet with this sum composition
Exact mass786.661476 (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
FormulaC45H91N2O6PView other entries in RefMet with this formula
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-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassPhosphosphingolipids
Sub ClassSM (Sphingomyelins)
Pubchem CID44260125
ChEBI ID74532
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving SM 18:1;O2/22:0

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

Table of KEGG human pathways containing SM 18:1;O2/22:0

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