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: 4'-apo-β-carotenal

Synonyms: β-apo-4'-carotenal, 4'-apo-β,ψ-caroten-4'-al, 4'-apo-β,ψ-carotenal

Superclasses: a lipid an isoprenoid a terpenoid a tetraterpenoid a carotenoid
a secondary metabolite a terpenoid a tetraterpenoid a carotenoid

Citations: [Estrada08a]

Chemical Formula: C35H46O

Molecular Weight: 482.75 Daltons

Monoisotopic Molecular Weight: 482.3548660987 Daltons

SMILES: CC(C=CC=C(C)C=CC=C(C)C=O)=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCCC(C)=1)

InChI: InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+

InChIKey: InChIKey=FTQSFEZUHZHOAT-BRZOAGJPSA-N

Unification Links: ChEBI:53157 , KEGG:C19892 , PubChem:44224033

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 650.3316 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

neurosporaxanthin biosynthesis :
4'-apo-β-carotenal + NAD+ + H2O → neurosporaxanthin + NADH + 2 H+

linoleate biosynthesis I (plants) :
oleoyl-CoA + a lipid + H+ → a lipid oleoyl-group + coenzyme A

Reactions known to produce the compound:

neurosporaxanthin biosynthesis :
torulene + oxygen → 4'-apo-β-carotenal + 3-methyl-2-butenal

glutathione redox reactions I :
a lipid hydroperoxide + 2 glutathione + H+a lipid + glutathione disulfide + 2 H2O

Credits:
Created 16-Dec-2010 by Pujar A , Boyce Thompson Institute


References

Estrada08a: Estrada AF, Maier D, Scherzinger D, Avalos J, Al-Babili S (2008). "Novel apocarotenoid intermediates in Neurospora crassa mutants imply a new biosynthetic reaction sequence leading to neurosporaxanthin formation." Fungal Genet Biol 45(11);1497-505. PMID: 18812228

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 Thu Nov 27, 2014, BIOCYC13A.