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Record Information
Version	2.0
Creation Date	2012-05-31 14:34:00 -0600
Update Date	2015-06-03 17:19:34 -0600
Secondary Accession Numbers	ECMDB20224
Identification
Name:	2-Carboxymuconate
Description	2-carboxymuconate belongs to the class of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa6b528d0> Close
Synonyms:	2-Carboxy-cis,cis-muconate 2-Carboxy-cis,cis-muconic acid 2-Carboxymuconic acid
Chemical Formula:	C7H3O6
Weight:	Average: 183.0951 Monoisotopic: 182.992962828
InChI Key:	SLUDRBHRUDRZJZ-UHFFFAOYSA-K
InChI:	InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3
CAS number:	Not Available
IUPAC Name:	buta-1,3-diene-1,1,4-tricarboxylate
Traditional IUPAC Name:	buta-1,3-diene-1,1,4-tricarboxylate
SMILES:	[O-]C(=O)C=CC=C(C([O-])=O)C([O-])=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Tricarboxylic acids and derivatives
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic anions
Substituents	Tricarboxylic acid or derivatives Carboxylic acid Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Organic anion Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	a small molecule (CPD-240 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.81 g/L ALOGPS logP 0.73 ALOGPS logP 0.074 ChemAxon logS -1.6 ALOGPS pKa (Strongest Acidic) 3.03 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 120.39 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 73.51 m³·mol⁻¹ ChemAxon Polarizability 14.5 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2-Pyrocatechuic acid + Oxygen > Hydrogen ion + 2-Carboxymuconate
SMPDB Pathways:	2,3-dihydroxybenzoate biosynthesis PW000751
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-0900000000-46f9d1da3a3669b31478 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0059-0900000000-8ab4349c81a865a1bbb1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03gs-3900000000-cf905282b76c7a231670 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-0900000000-d830ffba7d86d5618c63 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-0900000000-0aaa036d73d9e96eb7a7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0005-3900000000-b791d8b3967db1f0ea59 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510 Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 25200400 Kegg ID C03666 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID 2-CARBOXYMUCONATE EcoCyc ID 2-CARBOXYMUCONATE

Enzymes