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MetaCyc Compound: tartrazine

Synonyms: FD & C Yellow no. 5

Superclasses: a dye
an aromatic compound
an organosulfur compound a sulfonate

Chemical Formula: C16H9N4O9S2

Molecular Weight: 465.39 Daltons

Monoisotopic Molecular Weight: 468.00456938490004 Daltons

tartrazine compound structure

SMILES: C1(C=C(C=CC=1NN=C2(C(C(=O)[O-])=NN(C2=O)C3(C=CC(=CC=3)S(=O)(=O)[O-])))S(=O)(=O)[O-])

InChI: InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,17H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/b18-13-

InChIKey: InChIKey=HOSOJXUREVIOMO-AQTBWJFISA-K

Unification Links: PubChem:25245842

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -124.99846 Inferred by computational analysis [Latendresse13]


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 19.0 on Wed May 27, 2015, biocyc12.