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: buthiobate

Synonyms: butyl p-tert-butylbenzyl 3-pyridylimidodithiocarbonate, butyl 4-tert-butylbenzyl N-(3-pyridyl)dithiocarbonimidate

Chemical Formula: C21H28N2S2

Molecular Weight: 372.59 Daltons

Monoisotopic Molecular Weight: 372.1693902892 Daltons

SMILES: CCCCSC(=NC1(=CN=CC=C1))SCC2(C=CC(=CC=2)C(C)(C)C)

InChI: InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+

InChIKey: InChIKey=ZZVVDIVWGXTDRQ-BSYVCWPDSA-N

Unification Links: ChemSpider:36552 , KEGG:C18930 , PubChem:39978

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 382.34137 Inferred by computational analysis [Latendresse13]

Enzymes inhibited by buthiobate, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: lanosterol 14a-demethylase [Aoyama83]


References

Aoyama83: Aoyama Y, Yoshida Y, Hata S, Nishino T, Katsuki H (1983). "Buthiobate: a potent inhibitor for yeast cytochrome P-450 catalyzing 14 alpha-demethylation of lanosterol." Biochem Biophys Res Commun 115(2);642-7. PMID: 6414474

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, biocyc12.