RefMet Compound Details

RefMet IDRM0058877
MW structure93437 (View MW Metabolite Database details)
RefMet nameSM 18:1;O2/39:0
Alternative nameSM(d18:1/39:0)
Systematic nameN-(nonatriacontanoyl)-4E-sphingenine-1-phosphocholine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 57:1;O2 View other entries in RefMet with this sum composition
Exact mass1024.927526 (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
FormulaC62H125N2O6PView other entries in RefMet with this formula
InChIInChI=1S/C62H125N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54
-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-19-17-15-13-11-9-7-2/h53,55,60-61,65H,6-52,54,56-59H2,
1-5H3,(H-,63,66,67,68)/b55-53+/t60-,61+/m0/s1
InChIKeyQQJNXPCQGUTUMN-PZBGYTKKSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassPhosphosphingolipids
Sub ClassSM (Sphingomyelins)
Pubchem CID145720230
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;O2/39:0

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;O2/39:0

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