MetaCyc Compound: 5α-cholestan-3-one

Superclasses: a steroid

Chemical Formula: C27H46O

Molecular Weight: 386.66 Daltons

Monoisotopic Molecular Weight: 386.3548660987 Daltons

5α-cholestan-3-one compound structure

SMILES: CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34))))

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


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

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


Chiang08: Chiang YR, Ismail W, Heintz D, Schaeffer C, Van Dorsselaer A, Fuchs G (2008). "Study of anoxic and oxic cholesterol metabolism by Sterolibacterium denitrificans." J Bacteriol 190(3);905-14. PMID: 18039763

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

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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