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Metabolic Modeling Tutorial
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MetaCyc Compound: neoabietic acid

Superclasses: a lipid an isoprenoid a terpenoid a diterpenoid
a secondary metabolite a terpenoid a diterpenoid
an acid

Chemical Formula: C20H29O2

Molecular Weight: 301.45 Daltons

Monoisotopic Molecular Weight: 302.2245802072 Daltons

SMILES: CC(=C3(CCC2(C1(C(C(CCC1)(C(=O)[O-])C)CCC2=C3)C)))C

InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1

InChIKey: InChIKey=KGMSWPSAVZAMKR-RMGPQRKISA-M

Unification Links: KEGG:C11889 , PubChem:25202082

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 253.17043 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

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

Reactions known to produce the compound:

neoabietic acid biosynthesis :
neoabietadienal + NADPH + oxygen → neoabietic acid + NADP+ + H2O

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."


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 Jan 31, 2015, biocyc13.