RefMet Compound Details

MW structure	57693 (View MW Metabolite Database details)
RefMet name	Futalosine
Systematic name	3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc[nH]c3=O)O1)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	414.117551 (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	C19H18N4O7	View other entries in RefMet with this formula
InChI	InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15 ,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1
InChIKey	VEDWXCWBMDQNCV-SCFUHWHPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine ribonucleosides
Pubchem CID	135464322
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)