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

Feedback

3-methylxanthine

	Properties	Image
MNX_ID	MNXM1890
reference	chebi:62208
formula	C₆H₆N₄O₂
global charge	0
mol weight	166.14
InChIKey	GMSNIKWWOQHZGF-UHFFFAOYSA-N
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)
SMILES	CN1C(=O)NC(=O)C2=C1N=CN2

MNX internals

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

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	14
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62208 chebi:62208 GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-methylxanthine 3,7-dihydro-3-methyl-1H-purine-2,6-dione 3-methyl-3,7(9)-dihydro-purine-2,6-dione 3-methyl-3,7-dihydro-1H-purine-2,6-dione 3-methyl-7H-xanthine N(1)-demethyltheophylline
envipath:...cabf19578c5c envipathM:...cabf19578c5c kegg.compound:C16357 keggC:C16357 GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-Methylxanthine
hmdb:HMDB0001886 GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-Methylxanthine 2,6-Dihydroxy-3-methylpurine 2-oxo-3-Methylhypoxanthine 3 MX 3,9-Dihydro-3-methyl-1H-purine-2,6-dione 3-Methyl xanthine 3-Methyl-3,7(9)-dihydro-purine-2,6-dione 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione 3-Methyl-3,9-dihydro-purine-2,6-dione 3-Methylxanthine, methyl-(13)C-labeled 3-Methylxanthine, monopotassium salt 3-Methylxanthine, monosodium salt 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 3-methylxanthine Purine analog
vmhM:3mxnthn vmhmetabolite:3mxnthn GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-Methylxanthine 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
seed.compound:cpd15073 seedM:cpd15073 GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-Methylxanthine 3-methylxanthine
CHEBI:62207 chebi:62207 GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-methyl-9H-xanthine 2-oxo-3-methylhypoxanthine 3 MX 3,9-dihydro-3-methyl-1H-purine-2,6-dione 3-Methylxanthine 3-methyl-3,7(9)-dihydro-purine-2,6-dione 3-methyl-3,9-dihydro-1H-purine-2,6-dione 3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione
metacyc.compound:3-METHYLXANTHINE metacycM:3-METHYLXANTHINE GMSNIKWWOQHZGF-UHFFFAOYSA-N	3-methylxanthine
CHEBI:62205 chebi:62205	3-methylxanthine 3-methylxanthines
envipath:...6fc8d77bd6cf envipathM:...6fc8d77bd6cf GMSNIKWWOQHZGF-UHFFFAOYSA-N	compound 0062109
hmdb:HMDB01886 keggC:M_C16357 seedM:M_cpd15073 vmhM:M_3mxnthn	secondary/obsolete/fantasy identifier