Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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MetaCyc Compound: 1-naphthol 6'-O-malonylglucoside

Superclasses: all carbohydrates a carbohydrate a glycan a carbohydrate derivative a glycoside a glucoside
an aromatic compound

Citations: [Taguchi10]

Chemical Formula: C19H19O9

Molecular Weight: 391.35 Daltons

Monoisotopic Molecular Weight: 392.1107322409 Daltons

SMILES: C2(C=CC3(=C(OC1(OC(C(C(C1O)O)O)COC(=O)CC(=O)[O-]))C=CC=C(C=2)3))

InChI: InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1

InChIKey: InChIKey=QNRFNDGWEROWPJ-LQDZTQBFSA-M

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -51.30077 Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

phenolic malonylglucosides biosynthesis :
1-naphthol glucoside + malonyl-CoA → 1-naphthol 6'-O-malonylglucoside + coenzyme A

Not in pathways:
an N-acetyl-β-D-galactosalaminyl-[glycan] + H2O → a glycan + N-acetyl-β-D-galactosamine

Credits:
Created 04-Oct-2011 by Dreher KA , PMN


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

Taguchi10: Taguchi G, Ubukata T, Nozue H, Kobayashi Y, Takahi M, Yamamoto H, Hayashida N (2010). "Malonylation is a key reaction in the metabolism of xenobiotic phenolic glucosides in Arabidopsis and tobacco." Plant J 63(6);1031-41. PMID: 20626660


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 Nov 28, 2014, biocyc14.