Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
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MetaCyc Compound: 5α-cholestan-3-one

Superclasses: a steroid

Chemical Formula: C27H46O

Molecular Weight: 386.66 Daltons

Monoisotopic Molecular Weight: 386.3548660987 Daltons

SMILES: CC(C)CCCC(C)[CH]2(CC[CH]3([CH]4(CC[CH]1(CC(=O)CCC(C)1[CH](CCC(C)23)4))))

InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey: InChIKey=PESKGJQREUXSRR-UXIWKSIVSA-N

Unification Links: CAS:566-88-1 , ChEBI:17762 , ChemSpider:83174 , HMDB:HMDB00871 , KEGG:C03238 , PubChem:92128

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 475.22156 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

In Reactions of unknown directionality:

Not in pathways:
5α-cholestan-3-one + NADP+ = cholest-4-en-3-one + NADPH + H+


References

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 Mon Dec 22, 2014, biocyc13.