RefMet Compound Details

MW structure	30495 (View MW Metabolite Database details)
RefMet name	C17 Sphingosine-1-phosphocholine
Systematic name	heptadecasphing-4-enine-1-phosphocholine
SMILES	CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	450.322261 (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	C22H47N2O5P	View other entries in RefMet with this formula
InChI	InChI=1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20 ,23H2,1-4H3/b17-16+/t21-,22+/m0/s1
InChIKey	AAERQLSYRRXFMA-FYBNUODKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Lyso-SM
Pubchem CID	44260120
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)