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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: 2-trans,5-cis-tetradecadienoyl-CoA

Superclasses: an ester a thioester a coenzyme A-activated compound

Chemical Formula: C35H54N7O17P3S

Molecular Weight: 969.83 Daltons

Monoisotopic Molecular Weight: 973.2822736939 Daltons

SMILES: CCCCCCCCC=CCC=CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O

InChI: InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1

InChIKey: InChIKey=JVEFYXPCQBMMAA-ZMLWRGBOSA-J

Unification Links: PubChem:25244134

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -238.83147 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

oleate β-oxidation :
2-trans,5-cis-tetradecadienoyl-CoA + H2O → 3-hydroxy-5-cis-tetradecenoyl-CoA

oleate β-oxidation (isomerase-dependent, yeast) :
2-trans,5-cis-tetradecadienoyl-CoA + coenzyme A + NAD+ + oxygen + H2O + H+ → 3-cis-dodecenoyl-CoA + hydrogen peroxide + acetyl-CoA + NADH

Reactions known to produce the compound:

oleate β-oxidation (isomerase-dependent, yeast) :
5-cis-tetradecenoyl-CoA + oxygen → 2-trans,5-cis-tetradecadienoyl-CoA + hydrogen peroxide

Reactions known to both consume and produce the compound:

oleate β-oxidation , oleate β-oxidation (thioesterase-dependent, yeast) :
2-trans,5-cis-tetradecadienoyl-CoA ↔ 3-trans,5-cis-tetradecadienoyl-CoA


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 18.5 on Tue Nov 25, 2014, BIOCYC14B.