RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138607
RefMet name	CpA
Synonyms	PubChem Synonyms
Exact mass	568.179515 (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	C21H29N8O9P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87060 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H29N8O9P/c22-13-1-2-28(21(34)27-13)12-3-9(5-30)18(17(12)33)38-39(35,36)37-6-10-4-11(16(32)15(10)31)29-8-26-14-19(23)24 -7-25-20(14)29/h1-2,7-12,15-18,30-33H,3-6H2,(H,35,36)(H2,22,27,34)(H2,23,24,25)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	ZLVJWOGZEAIPAO-KPKSGTNCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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](n3cnc4c(N)ncnc34)O2)O)O)O)c(=O)nc1N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Distribution of CpA 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 CpA
External Links
Pubchem CID	145459094
ChEBI ID	165821
KEGG ID	C03032
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)