RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157839
RefMet name	3-Methylxanthine
Systematic name	3-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	37909 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey	GMSNIKWWOQHZGF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1c2c(c(=O)[nH]c1=O)nc[nH]2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Distribution of 3-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 3-Methylxanthine
External Links
Pubchem CID	70639
ChEBI ID	62207
KEGG ID	C16357
HMDB ID	HMDB0001886
Chemspider ID	63805
MetaCyc ID	3-METHYLXANTHINE
EPA CompTox	DTXCID8070598
PhytoHub DB	PHUB002535
Spectral data for 3-Methylxanthine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)