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: 3-monoiodothyronine

Synonyms: 3-monoiodo-L-thyronine

Superclasses: an aromatic compound an iodoaromatic compound
an organohalogen compound a haloalkane an iodoalkane an iodoaromatic compound
an organohalogen compound an organoiodine compound an iodoalkane an iodoaromatic compound

Citations: [Kohrle02]

Chemical Formula: C15H14NO4I

Molecular Weight: 399.18 Daltons

Monoisotopic Molecular Weight: 398.996750943 Daltons

SMILES: C(C(CC1(=CC(I)=C(C=C1)OC2(=CC=C(C=C2)O)))[N+])([O-])=O

InChI: InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1

InChIKey: InChIKey=SXQVOFSDWXYIRP-ZDUSSCGKSA-N

Unification Links: PubChem:40418818

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 82.30569 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

thyroid hormone metabolism I (via deiodination) :
3-monoiodothyronine + a reduced electron acceptor → L-thyronine + iodide + an oxidized electron acceptor + H+

Reactions known to produce the compound:

thyroid hormone metabolism I (via deiodination) :
3,3'-diiodothyronine + a reduced electron acceptor → 3-monoiodothyronine + iodide + an oxidized electron acceptor + H+
3,5-diiodothyronine + a reduced electron acceptor → 3-monoiodothyronine + iodide + an oxidized electron acceptor + H+

Credits:
Created 11-Jan-2011 by Fulcher CA , SRI International


References

Kohrle02: Kohrle J (2002). "Iodothyronine deiodinases." Methods Enzymol 347;125-67. PMID: 11898402

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 Dec 18, 2014, BIOCYC13A.