RefMet Compound Details

MW structure	30901 (View MW Metabolite Database details)
RefMet name	IPC 18:1;O2/22:0
Alternative name	IPC(d18:1/22:0)
Systematic name	N-(docosanoyl)-sphing-4-enine-1-phospho-(1'-myo-inositol)
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=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](/C=C/CCCCC CCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	IPC 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	863.625152 (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	C46H90NO11P	View other entries in RefMet with this formula
InChI	InChI=1S/C46H90NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10 -8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h33,35,38-39,41-46,48,50-54H,3-32,34,36-37H2,1-2H3,(H,47,49)(H,55,5 6)/b35-33+/t38-,39+,41?,42+,43?,44?,45?,46+/m0/s1
InChIKey	GQIAANOTSVRAES-OJZGIMIISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	IPC (Ceramide phosphoinositols)
Pubchem CID	9547204
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)