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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
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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
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Escherichia coli K-12 substr. MG1655 Compound: 3-oxo-5,6-didehydrosuberyl-CoA

Synonyms: (5Z)-7-carboxy-3-oxohept-5-enoyl-CoA

Chemical Formula: C29H39N7O20P3S

Molecular Weight: 930.64 Daltons

Monoisotopic Molecular Weight: 935.1574671108 Daltons

SMILES: CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(CC=CCC(=O)[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/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/b4-3-/t17-,22-,23-,24+,28-/m1/s1

InChIKey: InChIKey=IFFFDKYRRUVOFP-KIOIQADTSA-I

Unification Links: ChEBI:63253 , PubChem:46926111

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -928.479

Reactions known to consume the compound:

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

Reactions known to produce the compound:

phenylacetate degradation I (aerobic) :
3-oxo-5,6-didehydrosuberyl-CoA semialdehyde + NADP+ + H2O → 3-oxo-5,6-didehydrosuberyl-CoA + NADPH + 2 H+

In Reactions of unknown directionality:

Not in pathways:
2-oxepin-2(3H)-ylideneacetyl-CoA + NADP+ + 2 H2O = 3-oxo-5,6-didehydrosuberyl-CoA + NADPH + 2 H+

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 Sat Dec 20, 2014, BIOCYC13A.