RefMet Compound Details

RefMet ID	RM0001112
MW structure	90897 (View MW Metabolite Database details)
RefMet name	PC 22:0/4:0
Alternative name	PC(22:0/4:0)
Systematic name	1-docosanoyl-2-butyryl-sn-glycero-3-phosphocholine
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PC 26:0	View other entries in RefMet with this sum composition
Exact mass	649.468257 (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	C34H68NO8P	View other entries in RefMet with this formula
InChI	InChI=1S/C34H68NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(36)40-30-32(43-34(37)26-7-2)31-42-44(38,39)41-2 9-28-35(3,4)5/h32H,6-31H2,1-5H3/t32-/m1/s1
InChIKey	RMRJLVIWKRLFRO-JGCGQSQUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	PC (Phosphatidylcholines)
Pubchem CID	145717790
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)