Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37967
Common Name:	7-Methylxanthine
Systematic Name:	7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:	7-Methylxanthine
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0491 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6N4O2
InChIKey:	PFWLFWPASULGAN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68374
CHEBI ID:	48991
HMDB ID:	HMDB0001991
KEGG ID:	C16353
Chemspider ID:	61660
MetaCyc ID:	7-METHYLXANTHINE
NP-MRD ID(NMR):	NP0000525
EPA CompTox DB:	DTXCID90126187
Plant Metabolite Hub(Pmhub):	MS000000247
PhytoHub ID:	PHUB002536

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	116.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.54 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.44
Molar Refractivity:	42.04
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y