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
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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MetaCyc Compound: 1,3,7-trimethylurate

Synonyms: 1,3,7-trimethyluric acid

Chemical Formula: C8H10N4O3

Molecular Weight: 210.19 Daltons

Monoisotopic Molecular Weight: 210.0752902081 Daltons

SMILES: CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N(C)2))

InChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

InChIKey: InChIKey=BYXCFUMGEBZDDI-UHFFFAOYSA-N

Unification Links: ChEBI:691622 , ChemSpider:71754 , HMDB:HMDB02123 , KEGG:C16361 , PubChem:79437

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 11.242202 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

caffeine degradation II :
1,3,7-trimethylurate + a methylated methyl acceptor → 1,3,7,9-tetramethylurate + a demethylated methyl acceptor

caffeine degradation V (bacteria, via trimethylurate) :
1,3,7-trimethylurate + NADH + oxygen + 3 H+ → 1,3,7-trimethyl-5-hydroxyisourate + NAD+ + H2O

Reactions known to produce the compound:

caffeine degradation II :
caffeine → 1,3,7-trimethylurate

caffeine degradation V (bacteria, via trimethylurate) :
caffeine + oxygen + H2O → 1,3,7-trimethylurate + hydrogen peroxide
caffeine + an ubiquinone + H2O → 1,3,7-trimethylurate + an ubiquinol

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 Wed Nov 26, 2014, biocyc11.