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Escherichia coli K-12 substr. MG1655 Compound: 2,3-didehydroadipyl-CoA

Synonyms: cis-2,3-didehydroadipyl-CoA

Chemical Formula: C27H37N7O19P3S

Molecular Weight: 888.61 Daltons

Monoisotopic Molecular Weight: 893.1469024244999 Daltons

SMILES: CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCC(=O)[O-])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-]

InChI: InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4-/t15-,20-,21-,22+,26-/m1/s1

InChIKey: InChIKey=ZFXICKRXPZTFPB-FZHFFJAKSA-I

Unification Links: ChEBI:67261 , PubChem:46926262

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -903.249

Reactions known to produce the compound:

phenylacetate degradation I (aerobic) :
2,3-didehydroadipyl-CoA + acetyl-CoA ← 3-oxo-5,6-didehydrosuberyl-CoA + coenzyme A

Reactions known to both consume and produce the compound:

phenylacetate degradation I (aerobic) :
3-hydroxyadipyl-CoA ↔ 2,3-didehydroadipyl-CoA + H2O

Credits:
Created 05-Aug-2010 by Keseler I , SRI International


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of EcoCyc: Nucleic Acids Research 41:D605-12 2013
Page generated by SRI International Pathway Tools version 18.5 on Sun Dec 21, 2014, BIOCYC13B.