RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0047891
RefMet name	Paraxanthine
Systematic name	1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms	PubChem Synonyms
Exact mass	180.064726 (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	C7H8N4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37896 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey	QUNWUDVFRNGTCO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cnc2c1c(=O)n(C)c(=O)[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 Paraxanthine 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 Paraxanthine
External Links
Pubchem CID	4687
ChEBI ID	25858
KEGG ID	C13747
HMDB ID	HMDB0001860
Chemspider ID	4525
MetaCyc ID	1-7-DIMETHYLXANTHINE
EPA CompTox	DTXCID2030853
PhytoHub DB	PHUB002406
Spectral data for Paraxanthine 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)

Table of KEGG reactions in human pathways involving Paraxanthine

Rxn ID	KEGG Reaction	Enzyme
R07939	Caffeine + NADPH + Oxygen + H+ <=> 1,7-Dimethylxanthine + NADP+ + Formaldehyde + H2O	caffeine:oxygen oxidoreductase (N3-demethylating)
R07940	1,7-Dimethylxanthine <=> 5-Acetylamino-6-formylamino-3-methyluracil	1,7-Dimethylxanthine <=> 5-Acetylamino-6-formylamino-3-methyluracil
R07943	1,7-Dimethylxanthine <=> 1-Methylxanthine	1,7-Dimethylxanthine <=> 1-Methylxanthine
R07945	1,7-Dimethylxanthine <=> 1,7-Dimethyluric acid	1,7-Dimethylxanthine <=> 1,7-Dimethyluric acid
R07954	Caffeine + NADH + H+ + Oxygen <=> 1,7-Dimethylxanthine + NAD+ + Formaldehyde + H2O	caffeine:oxygen oxidoreductase (N3-demethylating)
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
R07977	1,7-Dimethylxanthine + Oxygen + H2O <=> 1,7-Dimethyluric acid + Hydrogen peroxide	1,7-dimethylxanthine:oxygen oxidoreductase

Table of KEGG human pathways containing Paraxanthine

Pathway ID	Human Pathway	# of reactions
hsa00232	Caffeine metabolism	5
hsa01100	Metabolic pathways	3