twitter

MetaCyc Compound: triglyceride estolide

Superclasses: a lipid

Citations: [Isbell06]

Chemical Formula: C81H146O10

Molecular Weight: 1280.0 Daltons

Monoisotopic Molecular Weight: 1279.0916009076002 Daltons

triglyceride estolide compound structure

SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC(OC(=O)CCCCCCCCCCC)CCCC)COC(CCCCCCCCCC=CCC(OC(CCCCCCCCCCC)=O)CCCC)=O

InChI: InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50-

InChIKey: InChIKey=RIKUIOFNVSXJKT-CDYUWLHDSA-N

Unification Links: PubChem:46173382

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 1319.6735 Inferred by computational analysis [Latendresse13]

In Reactions of unknown directionality:

Not in pathways:
lesquerella oil + 2 laurate + 2 H+ = triglyceride estolide + 2 H2O

Credits:
Created 10-Mar-2010 by Pujar A , Boyce Thompson Institute


References

Isbell06: Isbell, T.A, Lowery, B.A, DeKeyser, S.S, Winchell, A.L, Cermak, S.C (2006). "Physical properties of triglyceride estolides from lesquerella and castor oils." Industrial Crops and Products, 23, 256-263.

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 Tue Jul 28, 2015, biocyc14.