RefMet Compound Details

RefMet ID	RM0007172
MW structure	16075 (View MW Metabolite Database details)
RefMet name	PE 21:0/21:0
Alternative name	PE(21:0/21:0)
Systematic name	1-2-di-heneicosanoyl-sn-glycero-3-phosphoethanolamine
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PE 42:0	View other entries in RefMet with this sum composition
Exact mass	831.671707 (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	C47H94NO8P	View other entries in RefMet with this formula
InChI	InChI=1S/C47H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40- 38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1
InChIKey	KDCITXXHABCTEC-WBVITSLISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoethanolamines
Sub Class	PE (Phosphatidylethanolamines)
Pubchem CID	52924867
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)