RefMet Compound Details

MW structure	68846 (View MW Metabolite Database details)
RefMet name	Clitidine 5'-phosphate
Systematic name	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-4-imino-pyridine-3-carboxylic acid
SMILES	c1cn(cc(c1=N)C(=O)O)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	350.051517 (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	C11H15N2O9P	View other entries in RefMet with this formula
InChI	InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19, 20)/t7-,8-,9-,10-/m1/s1
InChIKey	LLSDPYFONVWVGW-ZYUZMQFOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Pentose phosphates
Pubchem CID	441538
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)