RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136343
RefMet name	1-Methylxanthine
Systematic name	1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms	PubChem Synonyms
Exact mass	166.049076 (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	C6H6N4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41117 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKey	MVOYJPOZRLFTCP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1c(=O)c2c(nc[nH]2)[nH]c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Distribution of 1-Methylxanthine 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 1-Methylxanthine
External Links
Pubchem CID	80220
ChEBI ID	68444
KEGG ID	C16358
HMDB ID	HMDB0010738
Chemspider ID	72464
MetaCyc ID	CPD-9025
EPA CompTox	DTXCID30132762
PhytoHub DB	PHUB002340
Spectral data for 1-Methylxanthine 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 1-Methylxanthine

Rxn ID	KEGG Reaction	Enzyme
R07942	1-Methylxanthine + H2O + Oxygen <=> 1-Methyluric acid + Hydrogen peroxide	1-methylxanthine:oxygen oxidoreductase
R07943	1,7-Dimethylxanthine <=> 1-Methylxanthine	1,7-Dimethylxanthine <=> 1-Methylxanthine
R07959	1,7-Dimethylxanthine + NADH + H+ + Oxygen <=> 1-Methylxanthine + NAD+ + Formaldehyde + H2O	1,7-Dimethylxanthine + NADH + H+ + Oxygen <=> 1-Methylxanthine + NAD+ + Formaldehyde + H2O
R07960	1,7-Dimethylxanthine + NADPH + H+ + Oxygen <=> 1-Methylxanthine + NADP+ + Formaldehyde + H2O	1,7-Dimethylxanthine + NADPH + H+ + Oxygen <=> 1-Methylxanthine + NADP+ + Formaldehyde + H2O

Table of KEGG human pathways containing 1-Methylxanthine

Pathway ID	Human Pathway	# of reactions
hsa00232	Caffeine metabolism	2
hsa01100	Metabolic pathways	2