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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
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MetaCyc Compound: eicosatrienoyl-CoA

Synonyms: (9Z,12Z,15Z)-octadecatrienoyl-CoA, 18:3Δ9,12,15, 20:3Δ11,14,17

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

Chemical Formula: C41H64N7O17P3S

Molecular Weight: 1052.0 Daltons

Monoisotopic Molecular Weight: 1055.3605240149 Daltons

SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC3(OC(N2(C=NC1(C(N)=NC=NC=12)))C(O)C(OP(=O)([O-])[O-])3)

InChI: InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34+,35+,36?,40-/m0/s1

InChIKey: InChIKey=BVBYYRVLCDMZNJ-SKYNJMBCSA-J

Unification Links: PubChem:49859609

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -102.49026 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

docosahexanoate biosynthesis II :
eicosatrienoyl-CoA + H2O → eicosatrienoate + coenzyme A + H+

sciadonate biosynthesis :
eicosatrienoyl-CoA + a reduced electron acceptor + oxygen → (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA + an oxidized electron acceptor + 2 H2O

Reactions known to produce the compound:

docosahexanoate biosynthesis II :
eicosatrienoyl-2-enoyl CoA + NADH + H+eicosatrienoyl-CoA + NAD+

sciadonate biosynthesis :
α-linolenoyl-CoA + malonyl-CoA + 2 NADPH + 3 H+eicosatrienoyl-CoA + CO2 + coenzyme A + 2 NADP+ + H2O

Credits:
Created 16-Sep-2010 by Zhang P , TAIR


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 Sat Dec 20, 2014, BIOCYC13B.