RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161017
RefMet name	Xanthosine
Systematic name	9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol
Synonyms	PubChem Synonyms
Exact mass	284.075686 (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	C10H12N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37191 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9- /m1/s1
InChIKey	UBORTCNDUKBEOP-UUOKFMHZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=O)[nH]c3=O)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine ribonucleosides
Distribution of Xanthosine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Xanthosine
External Links
Pubchem CID	64959
ChEBI ID	18107
KEGG ID	C01762
HMDB ID	HMDB0000299
Spectral data for Xanthosine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Xanthosine

Rxn ID	KEGG Reaction	Enzyme
R02143	Xanthosine + H2O <=> Xanthine + D-Ribose	Xanthosine ribohydrolase
R02297	Xanthosine + Orthophosphate <=> Xanthine + alpha-D-Ribose 1-phosphate	Xanthosine:orthophosphate ribosyltransferase
R02719	Xanthosine 5'-phosphate + H2O <=> Xanthosine + Orthophosphate	xanthosine 5'-phosphate phosphohydrolase

Table of KEGG human pathways containing Xanthosine

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2
hsa01100	Metabolic pathways	1