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: 2,3-dihydroxybenzohydroxamoyl adenylate

Chemical Formula: C17H18N6O10P

Molecular Weight: 497.34 Daltons

Monoisotopic Molecular Weight: 498.0900273721 Daltons

SMILES: C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP([O-])(=O)ONC(C4(=CC=CC(O)=C(O)4))=O

InChI: InChI=1S/C17H19N6O10P/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-34(29,30)33-22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H,29,30)(H2,18,19,20)/p-1/t9-,12-,13-,17-/m1/s1

InChIKey: InChIKey=LEWKVDPDYQQZGN-DMEFTLKTSA-M

Unification Links: PubChem:46173473

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -199.65088 Inferred by computational analysis [Latendresse13]

Enzymes inhibited by 2,3-dihydroxybenzohydroxamoyl adenylate, sorted by the type of inhibition, are:

Inhibitor (Competitive) of: 2,3-dihydroxybenzoate-AMP ligase [Callahan06]


References

Callahan06: Callahan BP, Lomino JV, Wolfenden R (2006). "Nanomolar inhibition of the enterobactin biosynthesis enzyme, EntE: synthesis, substituent effects, and additivity." Bioorg Med Chem Lett 16(14);3802-5. PMID: 16678412

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 Thu Nov 27, 2014, biocyc11.