MetaCyc Compound: kauralexin B2

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

Superclasses: a lipidan isoprenoida terpenoida diterpenoid
a secondary metabolitea terpenoida diterpenoid

Citations: [Schmelz11]

Chemical Formula: C20H26O4

Molecular Weight: 330.42 Daltons

Monoisotopic Molecular Weight: 332.19875938719997 Daltons

kauralexin B2 compound structure

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


Unification Links: PubChem:90657689

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 143.9709Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

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

Created 15-Aug-2011 by Dreher KA, PMN


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

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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