MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

7-methylxanthine

	Properties	Image
MNX_ID	MNXM628
reference	chebi:48991
formula	C₆H₆N₄O₂
global charge	0
mol weight	166.14
InChIKey	PFWLFWPASULGAN-UHFFFAOYSA-N
InChI	InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
SMILES	CN1C=NC2=C1C(=O)NC(=O)N2

MNX internals

InChI (mnx)	InChI=1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
SMILES (mnx)	[CH3:1][N:10]1[CH:2]=[N:7][C:4]2=[C:3]1[C:5]([OH:11])=[N:9][C:6]([OH:12])=[N:8]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	16
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:48991 chebi:48991 PFWLFWPASULGAN-UHFFFAOYSA-N	7-methylxanthine 3,7-dihydro-7-methyl-1H-purine-2,6-dione 7-Methylxanthin 7-methyl-3,7-dihydro-1H-purine-2,6-dione Heteroxanthin Heteroxanthine
envipath:...4b47da9d2641 envipathM:...4b47da9d2641 sabiork.compound:30048 sabiorkM:30048 kegg.compound:C16353 keggC:C16353 PFWLFWPASULGAN-UHFFFAOYSA-N	7-Methylxanthine
hmdb:HMDB0001991 PFWLFWPASULGAN-UHFFFAOYSA-N	7-Methylxanthine 2,6-Dihydroxy-7-methylpurine 3,7-Dihydro-7-methyl-1H-purine-2,6-dione 7-Methyl-3,7-dihydro-1H-purine-2,6-dione 7-Methyl-7H-purine-2,6-diol 7-Methylxanthin 7-Methylxanthine, 7-(13)C-labeled 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-methylxanthine Heteroxanthin Heteroxanthine Methylxanthine
seed.compound:cpd15069 seedM:cpd15069 PFWLFWPASULGAN-UHFFFAOYSA-N	7-Methylxanthine 3,7-dihydro-7-methyl-1H-purine-2,6-dione 7-methylxanthine heteroxanthine
vmhM:7mxthn vmhmetabolite:7mxthn PFWLFWPASULGAN-UHFFFAOYSA-N	7-Methylxanthine 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
metacyc.compound:7-METHYLXANTHINE metacycM:7-METHYLXANTHINE PFWLFWPASULGAN-UHFFFAOYSA-N	7-methylxanthine 3,7-dihydro-7-methyl-1H-purine-2,6-dione heteroxanthine
envipath:...a4cc0883b37a envipathM:...a4cc0883b37a PFWLFWPASULGAN-UHFFFAOYSA-N	compound 0062104
hmdb:HMDB01991 keggC:M_C16353 seedM:M_cpd15069 vmhM:M_7mxthn	secondary/obsolete/fantasy identifier