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

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theophylline

	Properties	Image
MNX_ID	MNXM2291
reference	chebi:28177
formula	C₇H₈N₄O₂
global charge	0
mol weight	180.167
InChIKey	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
InChI	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES	CN1C(=O)C2=C(N=CN2)N(C)C1=O

MNX internals

InChI (mnx)	InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES (mnx)	[CH3:1][N:10]1[C:5]2=[C:4]([C:6](=[O:12])[N:11]([CH3:2])[C:7]1=[O:13])[N:8]=[CH:3][NH:9]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:28177 chebi:28177 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	theophylline 1,3-Dimethylxanthine 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3-dimethyl-7H-purine-2,6-dione Elixophyllin Respbid THEOPHYLLINE Theo-Dur Theolair Theophyllin Theophylline Uniphyl theophylline anhydrous
vmhM:13dmxnthn vmhmetabolite:13dmxnthn ZFXYFBGIUFBOJW-UHFFFAOYSA-N	1,3-Dimethylxanthine
envipath:...84b73130b7e8 envipathM:...84b73130b7e8 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Theophylline
kegg.drug:D00371 keggD:D00371 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Theophylline (JP18) Elixophyllin (TN) Quibron-t (TN) Theo-24 (TN) Theodur G (TN) Theolair (TN) Uniphyl (TN)
hmdb:HMDB0001889 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Theophylline 1,3 Dimethylxanthine 1,3-Dimethyl-7H-purine-2,6-dione 1,3-Dimethylxanthine 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione Accurbron Acet-theocin Aerobin Aerolate Aerolate III Aerolate SR Afonilum retard Aminophylline Anhydrous, theophylline Aquaphyllin Armophylline Asbron Asmax Austyn Bronchoparat Bronkodyl Bronkodyl SR CT Arzneimittel brand OF theophylline sodium glycinate CT, Theo von CT-Arzneimittel brand OF theophylline sodium glycinate Choledyl sa Constant T Constant-T ConstantT Diphyllin Doraphyllin Duraphyl Dyspne-inhal Elixex Elixicon Elixomin Elixophyllin Elixophyllin SR Elixophylline Euphylline Euphylong Fameasan brand OF theophylline sodium glycinate Fujisawa brand OF theophylline sodium glycinate Glycinate, theophylline sodium Glycine theophyllinate Labid Lanophyllin Liquophylline Liquorice Lodrane Maphylline Medaphyllin Monospan Mundipharma brand OF theophylline sodium glycinate Nuelin Nuelin s.a. Optiphyllin Parkophyllin Pseudotheophylline Quibron T SR Quibron T-SR Quibron TSR Quibron t/sr Quibron-t Quibron-t/sr Respbid Slo phyllin Slo-bid Slo-phyllin SloPhyllin Sodium glycinate, theophylline Solosin Somophyllin T Somophyllin-CRT Somophyllin-DF Somophyllin-T SomophyllinT Spophyllin retard Sustaire Synophylate Synophylate-l.a. cenules T-Phyl Tefamin Teofilina Teofyllamin Teolair Theacitin Theal tabl. Theal tablets Theo 24 Theo dur Theo von CT Theo-24 Theo-dur Theo-dur-sprinkle Theo24 Theobid Theobid jr. Theochron Theocin Theoclair-SR Theoclear 80 Theoclear l.a.-130 Theoclear la Theoclear-200 Theoclear-80 Theoconfin continuous Theocontin Theodel Theodur Theodur g Theofol Theograd Theolair Theolair-SR Theolix Theolixir Theon Theona p Theonite Theopek Theophyl Theophyl-225 Theophyl-SR Theophyline Theophyllin Theophyllinate, glycine Theophylline anhydrous Theophylline sodium glycinate Theophylline-SR Theospan Theostat Theostat 80 Theovent Uni-dur Unifyl Uniphyl Uniphyllin Uniphylline Von CT, theo Xanthium Xantivent theophylline
kegg.compound:C07130 keggC:C07130 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Theophylline 1,3-Dimethylxanthine
seed.compound:cpd04399 seedM:cpd04399 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Theophylline 1,3-Dimethylxanthine 1,3-dimethylxanthine theophylline
envipath:...1d622d7c1e15 envipathM:...1d622d7c1e15 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	compound 0062100
metacyc.compound:CPD-12479 metacycM:CPD-12479 ZFXYFBGIUFBOJW-UHFFFAOYSA-N	theophylline 1,3-dimethylxanthine
hmdb:HMDB01889 chebi:26940 chebi:45950 chebi:9523 keggC:M_C07130 keggD:M_D00371 seedM:M_cpd04399 vmhM:M_13dmxnthn	secondary/obsolete/fantasy identifier