Metabolic Modeling Tutorial
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Sat Mar 7th, 2015
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Sat Mar 7th, 2015
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Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
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MetaCyc Compound: 3-amino-5-hydroxybenzoate

Synonyms: 3-amino-5-hydroxybenzoic acid, AHBA, 3-AHBA

Chemical Formula: C7H6NO3

Molecular Weight: 152.13 Daltons

Monoisotopic Molecular Weight: 153.0425930962 Daltons

SMILES: C(=O)([O-])C1(C=C(O)C=C(N)C=1)

InChI: InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1

InChIKey: InChIKey=QPEJHSFTZVMSJH-UHFFFAOYSA-M

Unification Links: ChEBI:71959 , ChemSpider:10701760 , KEGG:C12107 , PubChem:54691709

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -27.155338 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

rifamycin B biosynthesis :
3-amino-5-hydroxybenzoate + ATP + a polyketide synthase containing an [acp] domain → a 1-(3-amino-5-hydroxyphenyl)ethan-1-one -[PKS-acp] + AMP + diphosphate

Reactions known to produce the compound:

3-amino-5-hydroxybenzoate biosynthesis :
5-amino-5-deoxy-3-dehydroshikimate → 3-amino-5-hydroxybenzoate + H+ + H2O


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 Fri Mar 6, 2015, BIOCYC13A.