Metabolic Modeling Tutorial
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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: 3-exomethylenecephalosporin-C

Superclasses: a secondary metabolite a xenobiotic an antibiotic a beta-lactam a cephem a cephalosporin
an amide a cyclic amide a lactam a beta-lactam a cephem a cephalosporin

Citations: [Dotzlaf89]

Chemical Formula: C14H18N3O6S

Molecular Weight: 356.37 Daltons

Monoisotopic Molecular Weight: 357.0994560481 Daltons

SMILES: C=C1(CSC2(C(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])1)2))

InChI: InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,10?,12?/m1/s1

InChIKey: InChIKey=BWZHRGCVOALLHA-QDEBGFIHSA-M

Unification Links: PubChem:25203702

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -21.041872 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

Not in pathways:
a β-lactam[periplasmic space] + H2O[periplasmic space] → a substituted β-amino acid[periplasmic space]

In Transport reactions:
a xenobiotic[cytosol] + ATP + H2O ↔ a xenobiotic[extracellular space] + ADP + phosphate

Enzymes inhibited by 3-exomethylenecephalosporin-C, sorted by the type of inhibition, are:

Inhibitor (Competitive) of: deacetoxycephalosporin C synthase [Dotzlaf89]


References

Dotzlaf89: Dotzlaf JE, Yeh WK (1989). "Purification and properties of deacetoxycephalosporin C synthase from recombinant Escherichia coli and its comparison with the native enzyme purified from Streptomyces clavuligerus." J Biol Chem 264(17);10219-27. PMID: 2656705

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 Mon Dec 22, 2014, biocyc13.