Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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MetaCyc Compound: theophylline

Synonyms: 1,3-dimethylxanthine

Chemical Formula: C7H8N4O2

Molecular Weight: 180.17 Daltons

Monoisotopic Molecular Weight: 180.0647255218 Daltons

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)

InChIKey: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N

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): 40.04997 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

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

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 acceptor → theophylline + a methylated methyl acceptor

In Reactions of unknown directionality:

theophylline degradation :
theophylline = 1,3-dimethylurate

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


References

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


Report Errors or Provide Feedback
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 18.5 on Mon Nov 24, 2014, BIOCYC14A.