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: taurodeoxycholate

Superclasses: a steroid a bile acid

Chemical Formula: C26H44NO6S

Molecular Weight: 498.7 Daltons

Monoisotopic Molecular Weight: 499.2967588723 Daltons

SMILES: CC(CCC(=O)NCCS([O-])(=O)=O)C1(CCC2(C(C)1C(O)CC3(C2CCC4(C(C)3CCC(O)C4))))

InChI: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17?,18-,19?,20?,21?,22?,23+,25+,26-/m1/s1

InChIKey: InChIKey=AWDRATDZQPNJFN-NLCROKKGSA-M

Unification Links: ChEBI:36261 , MetaboLights:MTBLC36261 , PubChem:46926208

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 281.2072 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

Not in pathways:
a steroid + 2 a reduced adrenodoxin + oxygen + 2 H+ → an 11-β-hydroxysteroid + 2 an oxidized adrenodoxin + H2O

Enzymes activated by taurodeoxycholate, sorted by the type of activation, are:

Activator (Mechanism unknown) of: squalene-hopene cyclase [Ochs90]

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

Inhibitor (Mechanism unknown) of: endoglycoceramidase [Horibata04]

Credits:
Created 08-Jun-2010 by Fulcher CA , SRI International


References

Horibata04: Horibata Y, Sakaguchi K, Okino N, Iida H, Inagaki M, Fujisawa T, Hama Y, Ito M (2004). "Unique catabolic pathway of glycosphingolipids in a hydrozoan, Hydra magnipapillata, involving endoglycoceramidase." J Biol Chem 279(32);33379-89. PMID: 15320336

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

Ochs90: Ochs D, Tappe CH, Gartner P, Kellner R, Poralla K (1990). "Properties of purified squalene-hopene cyclase from Bacillus acidocaldarius." Eur J Biochem 194(1);75-80. PMID: 2253626


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, biocyc13.