RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157835
RefMet name	ApA
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	87056 (Download molfile/View MW Metabolite Database details)
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	UYSXBCQACJTYFS-XPWFQUROSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Distribution of ApA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting ApA
External Links
Pubchem CID	145459090
ChEBI ID	53713
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)