RefMet Compound Details

MW structure	87056 (View MW Metabolite Database details)
RefMet name	ApA
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	592.190748 (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	C22H29N10O8P	View other entries in RefMet with this formula
InChI	InChI=1S/C22H29N10O8P/c23-19-13-21(27-5-25-19)31(7-29-13)11-2-10(15(34)16(11)35)4-39-41(37,38)40-18-9(3-33)1-12(17(18)36)32-8-30-1 4-20(24)26-6-28-22(14)32/h5-12,15-18,33-36H,1-4H2,(H,37,38)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	GMMUGQUFVSNVPO-JXICNGGMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459090
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)