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: 3,7,12-trihydroxycoprostanate

Synonyms: 3,7,12-trihydroxycoprostanic acid, 5-thca, (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid, 3alpha,7alpha,12alpha-trihydroxycoprostanic acid

Superclasses: a steroid

Chemical Formula: C28H48O5

Molecular Weight: 464.68 Daltons

Monoisotopic Molecular Weight: 464.3501746513 Daltons

SMILES: CC(C)CCCC(C)C4(CCC2(C(C)(C(CC1(C3(C)(CCC(CC(C(=O)O)(CC(C12)O)3)O)))O)4))

InChI: InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1

InChIKey: InChIKey=JIFNDZCDNLFAKC-YAODFNMUSA-N

Unification Links: ChemSpider:108961 , HMDB:HMDB02163 , PubChem:122166

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 327.7338 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 inhibited by 3,7,12-trihydroxycoprostanate, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: (25R)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA ligase [Falany02]


References

Falany02: Falany CN, Xie X, Wheeler JB, Wang J, Smith M, He D, Barnes S (2002). "Molecular cloning and expression of rat liver bile acid CoA ligase." J Lipid Res 43(12);2062-71. PMID: 12454267

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 Sun Nov 23, 2014, BIOCYC14A.