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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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Escherichia coli K-12 substr. MG1655 Compound: ferric (2,3-dihydroxybenzoylserine)3

Synonyms: hydrolyzed ferric enterobactin complex

Superclasses: a secondary metabolite a siderophore an Fe(III)-siderophore

Chemical Formula: C30H23N3O16Fe

Molecular Weight: 737.37 Daltons

Monoisotopic Molecular Weight: 737.0427738075 Daltons

SMILES: C(O)C5(NC(C1(C=CC=C2(C=1O[Fe]468(O2)(OC3(C=CC=C(C=3O4)C(=O)NC(COC(=O)5)C(=O)OCC(C(O)=O)NC(C7(C(O6)=C(C=CC=7)O8))=O)))))=O)

InChI: InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+6/p-6

InChIKey: InChIKey=IHUQSEJNRLOEKL-UHFFFAOYSA-H

Unification Links: PubChem:46926236

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -493.388

Reactions known to consume the compound:

Not in pathways:
2 Fe2+ + 2 (2,3-dihydroxybenzoylserine)3 + NADP+ ← 2 ferric (2,3-dihydroxybenzoylserine)3 + NADPH + 9 H+


2 Fe2+ + 2 a siderophore + NADP+ + H+ ← 2 an Fe(III)-siderophore + NADPH


2 Fe2+ + 2 a siderophore + NADP+ + H+ ← 2 an Fe(III)-siderophore + NADPH

Reactions known to produce the compound:

Not in pathways:
ferric enterobactin complex + H2O → ferric (2,3-dihydroxybenzoylserine)3

In Transport reactions:
ferric (2,3-dihydroxybenzoylserine)3[extracellular space]ferric (2,3-dihydroxybenzoylserine)3[periplasmic space]

Credits:
Created 28-Nov-2011 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.