RefMet Compound Details

RefMet ID	RM0120414
MW structure	30764 (View MW Metabolite Database details)
RefMet name	SM 18:2;O2/18:0
Alternative name	SM(d18:2/18:0)
Systematic name	N-(octadecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=CCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	SM 36:2;O2	View other entries in RefMet with this sum composition
Exact mass	728.583226 (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	C41H81N2O6P	View other entries in RefMet with this formula
InChI	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30- 28-26-24-22-19-17-15-13-11-9-7-2/h11,13,32,34,39-40,44H,6-10,12,14-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b13-11-,34-32+/t39-,40+/m0 /s1
InChIKey	NELGJAUZKNHZLS-NUIAMLAYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	SM (Sphingomyelins)
Pubchem CID	52931161
ChEBI ID	136281
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)