MetaCyc Compound: theophylline

Synonyms: 1,3-dimethylxanthine

Chemical Formula: C7H8N4O2

Molecular Weight: 180.17 Daltons

Monoisotopic Molecular Weight: 180.0647255218 Daltons

theophylline compound structure

SMILES: CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2))

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)


Unification Links: ChEBI:28177, ChemSpider:2068, DrugBank:DB00277, HMDB:HMDB01889, KEGG:C07130, MetaboLights:MTBLC28177, PubChem:2153

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 40.04997Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

caffeine degradation I (main, plants) :
theophylline + a demethylated methyl donor → 3-methylxanthine + a methylated methyl donor

theophylline degradation :
theophylline + NAD(P)H + oxygen + H+ → 1-methylxanthine + formaldehyde + NAD(P)+ + H2O
theophylline + NAD(P)H + oxygen + H+ → 3-methylxanthine + formaldehyde + NAD(P)+ + H2O

Reactions known to produce the compound:

caffeine degradation I (main, plants) :
caffeine + a demethylated methyl donor → theophylline + a methylated methyl donor

In Reactions of unknown directionality:

theophylline degradation :
theophylline = 1,3-dimethylurate

This compound has been characterized as an alternative substrate of the following enzymes: xanthine oxidase, caffeine oxidase

Created 29-Jun-2010 by Fulcher CA, SRI International


Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by SRI International Pathway Tools version 19.5 on Fri Nov 27, 2015, BIOCYC14A.