RefMet Compound Details

MW structure	17386 (View MW Metabolite Database details)
RefMet name	PS O-16:0/13:0
Alternative name	PS(O-16:0/13:0)
SMILES	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PS O-29:0	View other entries in RefMet with this sum composition
Exact mass	679.478822 (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	C35H70NO9P	View other entries in RefMet with this formula
InChI	InChI=1S/C35H70NO9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-42-29-32(30-43-46(40,41)44-31-33(36)35(38)39)45-34(37)27-25-23-21- 19-14-12-10-8-6-4-2/h32-33H,3-31,36H2,1-2H3,(H,38,39)(H,40,41)/t32-,33+/m1/s1
InChIKey	UJEVNPCKESBVQY-SAIUNTKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoserines
Sub Class	O-PS (Ether Phosphatidylserines)
Pubchem CID	52926091
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)