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: kauralexin B2

Synonyms: ent-kauran-17,19-dioic acid, ent-kaur-15-en-17,19-dioate

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

Citations: [Schmelz11]

Chemical Formula: C20H26O4

Molecular Weight: 330.42 Daltons

Monoisotopic Molecular Weight: 332.19875938719997 Daltons

SMILES: CC12(CCCC(C1CCC34(C2CCC(C3)C(=C4)C([O-])=O))(C)C([O-])=O)

InChI: InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t12-,14?,15?,18-,19-,20+/m1/s1

InChIKey: InChIKey=YQNLDLVKFNZFTI-FMSVMPKNSA-L

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 143.9709 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:

kauralexin biosynthesis :
kauralexin B3 + NADPH + oxygen → kauralexin B2 + NADP+ + H2O

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

Credits:
Created 15-Aug-2011 by Dreher KA , PMN


References

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

Schmelz11: Schmelz EA, Kaplan F, Huffaker A, Dafoe NJ, Vaughan MM, Ni X, Rocca JR, Alborn HT, Teal PE (2011). "Identity, regulation, and activity of inducible diterpenoid phytoalexins in maize." Proc Natl Acad Sci U S A 108(13);5455-60. PMID: 21402917


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 Wed Nov 26, 2014, biocyc13.