RefMet Compound Details

MW structure	87070 (View MW Metabolite Database details)
RefMet name	UpG
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](n3cnc4c3nc(N)[nH]c4=O)O2)O)O)O)c(=O) [nH]c1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	585.158446 (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	C21H28N7O11P	View other entries in RefMet with this formula
InChI	InChI=1S/C21H28N7O11P/c22-20-25-18-13(19(34)26-20)23-7-28(18)10-4-9(14(31)15(10)32)6-38-40(36,37)39-17-8(5-29)3-11(16(17)33)27-2-1 -12(30)24-21(27)35/h1-2,7-11,14-17,29,31-33H,3-6H2,(H,36,37)(H,24,30,35)(H3,22,25,26,34)/t8-,9-,10-,11-,14-,15+,16+,17-/m1/s1
InChIKey	KVQFZGVDNRPKSJ-BBSMBACJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459104
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)