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MetaCyc Compound: neoabietic acid

Superclasses: a lipidan isoprenoida terpenoida diterpenoid
a secondary metabolitea terpenoida 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 Formation (ΔfG in kcal/mol): 253.17043Inferred 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 Pathway Tools version 19.5 (software by SRI International) on Sat Apr 30, 2016, biocyc11.