RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157837
RefMet name	UpU
Synonyms	PubChem Synonyms
Exact mass	546.136314 (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	C20H27N4O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87071 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H27N4O12P/c25-7-9-5-12(24-4-2-14(27)22-20(24)32)17(30)18(9)36-37(33,34)35-8-10-6-11(16(29)15(10)28)23-3-1-13(26)21-19( 23)31/h1-4,9-12,15-18,25,28-30H,5-8H2,(H,33,34)(H,21,26,31)(H,22,27,32)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	KXSPLNAXPMVUEC-NCOIDOBVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O2)O)O)c(=O)[nH]c1=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 UpU 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 UpU
External Links
Pubchem CID	145459105
ChEBI ID	165831
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)