Metabolic Modeling Tutorial
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BioCyc websites down
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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: 1-pentan-3-one

Synonyms: diethyl ketone, 3-pentanone, pentan-3-one, dimethylacetone, diethylcetone, ethyl ketone

Superclasses: an aldehyde or ketone a ketone

Summary:

Citations: [Yamauchi11, Van01b]

Chemical Formula: C5H10O

Molecular Weight: 86.133 Daltons

Monoisotopic Molecular Weight: 86.0731649431 Daltons

SMILES: CCC(CC)=O

InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

InChIKey: InChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N

Unification Links: CAS:96-22-0 , ChEBI:67886 , ChemSpider:7016 , MetaboLights:MTBLC67886 , PubChem:7288

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 70.251205 Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

detoxification of reactive carbonyls in chloroplasts :
1-penten-3-one + NADPH + H+1-pentan-3-one + NADP+

cuticular wax biosynthesis :
a secondary alcohol + an oxidized electron acceptor → a ketone + a reduced electron acceptor

Not in pathways:
a secondary alcohol + oxygen → a ketone + hydrogen peroxide


a nitroalkane + oxygen + H2O → an aldehyde or ketone + nitrite + hydrogen peroxide + H+

In Reactions of unknown directionality:

Not in pathways:
a ketone + NADP+ = an enone + NADPH + H+
a secondary alcohol + an oxidized coenzyme F420 = a ketone + a reduced coenzyme F420
a secondary alcohol + NADP+ = a ketone + NADPH + H+
a secondary alcohol + NAD+ = a ketone + NADH + H+

Credits:
Created 31-Mar-2011 by Dreher KA , TAIR


References

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

Van01b: Van Poecke RM, Posthumus MA, Dicke M (2001). "Herbivore-induced volatile production by Arabidopsis thaliana leads to attraction of the parasitoid Cotesia rubecula: chemical, behavioral, and gene-expression analysis." J Chem Ecol 27(10);1911-28. PMID: 11710601

Yamauchi11: Yamauchi Y, Hasegawa A, Taninaka A, Mizutani M, Sugimoto Y (2011). "NADPH-dependent Reductases Involved in the Detoxification of Reactive Carbonyls in Plants." J Biol Chem 286(9);6999-7009. PMID: 21169366


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 Sat Dec 20, 2014, BIOCYC14A.