RefMet Compound Details

MW structure	30907 (View MW Metabolite Database details)
RefMet name	IPC 18:0;O2/18:0
Alternative name	IPC(d18:0/18:0)
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCC C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	IPC 36:0;O2	View other entries in RefMet with this sum composition
Exact mass	809.578202 (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	C42H84NO11P	View other entries in RefMet with this formula
InChI	InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)33- 53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/t34-,35+,37?,38+,39?,40? ,41?,42+/m0/s1
InChIKey	JHXKGBXSGFIMDN-XIIVOKLKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	IPC (Ceramide phosphoinositols)
Pubchem CID	70699080
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)