Pathway Tools
Intro Tutorial
discounted registration ends Sept 5, 2015
Pathway Tools
Intro Tutorial
discounted registration ends Sept 5, 2015
Pathway Tools
Intro Tutorial
discounted registration ends Sept 5, 2015
Pathway Tools
Intro Tutorial
discounted registration ends Sept 5, 2015
Pathway Tools
Intro Tutorial
discounted registration ends Sept 5, 2015
twitter

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

neoabietic acid compound structure

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 produce the compound:

neoabietic acid biosynthesis :
neoabietadienal + NADPH + oxygen → neoabietic acid + NADP+ + 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 19.0 on Thu Aug 27, 2015, biocyc13.