Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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: but-1-en-3-one

Synonyms: methyl vinyl ketone, 3-buten-2-one, 1-buten-3-one, but-3-en-2-one, 3-oxo-1-butene

Chemical Formula: C4H6O

Molecular Weight: 70.091 Daltons

Monoisotopic Molecular Weight: 70.0418648147 Daltons

SMILES: C=CC(C)=O

InChI: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

InChIKey: InChIKey=FUSUHKVFWTUUBE-UHFFFAOYSA-N

Unification Links: ChEBI:48058 , ChemSpider:6322 , KEGG:C20701 , PubChem:6570

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 47.696724 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

detoxification of reactive carbonyls in chloroplasts :
but-1-en-3-one + NADPH + H+ → butan-2-one + NADP+

Reactions known to produce the compound:

(3E)-4,8-dimethylnona-1,3,7-triene biosynthesis :
(3R,6E)-nerolidol + NADPH + H+ + oxygen → (3E)-4,8-dimethylnona-1,3,7-triene + but-1-en-3-one + NADP+ + 2 H2O
(3S,6E)-nerolidol + NADPH + H+ + oxygen → (3E)-4,8-dimethylnona-1,3,7-triene + but-1-en-3-one + NADP+ + 2 H2O

(E,E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene biosynthesis :
(E,E)-geranyllinalool + NADPH + H+ + oxygen → 4,8,12-trimethyl-1,3,7,11-tridecatetraene + but-1-en-3-one + NADP+ + 2 H2O


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 Sat Dec 20, 2014, biocyc12.