RefMet Compound Details

RefMet ID	RM0160865
MW structure	16373 (View MW Metabolite Database details)
RefMet name	beta-Hydroarchaetidylethanolamine
Systematic name	1-(3-hydroxyphytanyl)-2-phytanyl-sn-glycero-3-phosphoethanolamine
SMILES	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OCCN)OCCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	791.676793 (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	C45H94NO7P	View other entries in RefMet with this formula
InChI	InChI=1S/C45H94NO7P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-32-50-35-44(36-53-54(48,49)52-34-31-46)51-33-30-45(10,47) 29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-44,47H,11-36,46H2,1-10H3,(H,48,49)/t39-,40-,41-,42-,43-,44-,45?/m1/s1
InChIKey	VUKYXYWCFFKPMX-FWCOPHCESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoethanolamines
Sub Class	O-PE (Ether Phosphatidylethanolamines)
Pubchem CID	53477530
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)