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: 4-nitroso-2,6-dinitrotoluene

Superclasses: a nitrohydrocarbon a C-nitro compound
an aromatic compound

Citations: [GandiaHerrero08]

Chemical Formula: C7H5N3O5

Molecular Weight: 211.13 Daltons

Monoisotopic Molecular Weight: 213.0385703508 Daltons

SMILES: CC1(C([N+](=O)[O-])=CC(N=O)=CC([N+]([O-])=O)=1)

InChI: InChI=1S/C7H5N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3H,1H3

InChIKey: InChIKey=CNEZUBNNRCSZMT-UHFFFAOYSA-N

Unification Links: PubChem:25203828

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -78.6344 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

2,4,6-trinitrotoluene degradation :
4-nitroso-2,6-dinitrotoluene + a reduced electron acceptor → 4-hydroxylamino-2,6-dinitrotoluene + an oxidized electron acceptor

Reactions known to produce the compound:

2,4,6-trinitrotoluene degradation :
2,4,6-trinitrotoluene + a reduced electron acceptor → 4-nitroso-2,6-dinitrotoluene + an oxidized electron acceptor + H2O


References

GandiaHerrero08: Gandia-Herrero F, Lorenz A, Larson T, Graham IA, Bowles DJ, Rylott EL, Bruce NC (2008). "Detoxification of the explosive 2,4,6-trinitrotoluene in Arabidopsis- discovery of bifunctional O- and C-glucosyltransferases." Plant J NIL. PMID: 18702669

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 Fri Nov 28, 2014, BIOCYC13A.