RefMet Compound Details

MW structure	93649 (View MW Metabolite Database details)
RefMet name	SM 22:1;O2/18:0
Alternative name	SM(d22:1/18:0)
Systematic name	N-(octadecanoyl)-4E-docosasphingenine-1-phosphocholine
SMILES	CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	SM 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	786.661476 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C45H91N2O6P	View other entries in RefMet with this formula
InChI	InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39- 37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1
InChIKey	NQWCUFNFOHGDKW-TWKUQIQBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	SM (Sphingomyelins)
Pubchem CID	134753338
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R08969	N-Acylsphingosine + Phosphatidylcholine <=> Sphingomyelin + 1,2-Diacyl-sn-glycerol	ceramide:phosphatidylcholine cholinephosphotransferase
R01891	CDP-choline + N-Acylsphingosine <=> CMP + Sphingomyelin	CDP-choline:N-acylsphingosine cholinephosphotransferase
R02541	Sphingomyelin + H2O <=> N-Acylsphingosine + Choline phosphate	Sphingomyelin cholinephosphohydrolase

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

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