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
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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MetaCyc Compound: 3-dehydrocholate

Synonyms: 3-dehydrocholic acid

Superclasses: a steroid a bile acid

Citations: [Ridlon06]

Chemical Formula: C24H37O5

Molecular Weight: 405.55 Daltons

Monoisotopic Molecular Weight: 406.2719243303 Daltons

SMILES: CC(CCC(=O)[O-])C2(CCC3(C4(C(O)C[CH]1(CC(=O)CCC(C)1C(CC(O)C(C)23)4))))

InChI: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16?,17?,18?,19-,20+,22?,23+,24-/m1/s1

InChIKey: InChIKey=OEKUSRBIIZNLHZ-VQHHQGEVSA-M

Unification Links: PubChem:46926187

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 220.28937 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

glycocholate metabolism (bacteria) :
3-dehydrocholate + NADH + H+ → isocholate + NAD+

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

Reactions known to both consume and produce the compound:

glycocholate metabolism (bacteria) :
cholate + NAD+3-dehydrocholate + NADH + H+

Credits:
Created 02-Jun-2010 by Fulcher CA , SRI International


References

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

Ridlon06: Ridlon JM, Kang DJ, Hylemon PB (2006). "Bile salt biotransformations by human intestinal bacteria." J Lipid Res 47(2);241-59. PMID: 16299351


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 Wed Dec 17, 2014, biocyc13.