RefMet Compound Details

RefMet ID	RM0120538
MW structure	93529 (View MW Metabolite Database details)
RefMet name	SM 20:1;O2/16:0
Alternative name	SM(d20:1/16:0)
Systematic name	N-(hexadecanoyl)-4E-eicosasphingenine-1-phosphocholine
SMILES	CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	SM 36:1;O2	View other entries in RefMet with this sum composition
Exact mass	730.598876 (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	C41H83N2O6P	View other entries in RefMet with this formula
InChI	InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31- 29-27-25-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
InChIKey	AULUHLXQUPUPOS-YJFXYUILSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	SM (Sphingomyelins)
Pubchem CID	134719569
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)