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: C30 botryococcene

Superclasses: a hydrocarbon
a lipid an isoprenoid a terpenoid a triterpenoid
a secondary metabolite a terpenoid a triterpenoid

Citations: [Okada04a]

Chemical Formula: C30H50

Molecular Weight: 410.72 Daltons

Monoisotopic Molecular Weight: 410.391251605 Daltons

SMILES: C=CC(C)(C=CC(C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C

InChI: InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+

InChIKey: InChIKey=LRCNPQXZCZKGDI-FJQSZJNLSA-N

Unification Links: ChEBI:70786 , MetaboLights:MTBLC70786 , PubChem:14274985

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 672.46606 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

botryococcenes and methylated squalene biosynthesis :
C30 botryococcene + S-adenosyl-L-methionine → showacene + S-adenosyl-L-homocysteine + H+

Not in pathways:
C30 botryococcene + 2 S-adenosyl-L-methionine → 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene + 2 S-adenosyl-L-homocysteine + 2 H+
C30 botryococcene + S-adenosyl-L-methionine → isoshowacene + S-adenosyl-L-homocysteine + H+

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

Reactions known to produce the compound:

botryococcenes and methylated squalene biosynthesis :
C30 botryococcene + NADP+ + diphosphate ← presqualene diphosphate + NADPH + H+

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


References

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

Okada04a: Okada S, Devarenne TP, Murakami M, Abe H, Chappell J (2004). "Characterization of botryococcene synthase enzyme activity, a squalene synthase-like activity from the green microalga Botryococcus braunii, Race B." Arch Biochem Biophys 422(1);110-8. PMID: 14725863


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 Dec 18, 2014, biocyc14.