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Record Information
Version	2.0
Creation Date	2015-09-08 17:50:01 -0600
Update Date	2015-09-08 17:50:01 -0600
Secondary Accession Numbers	ECMDB24196
Identification
Name:	5-dehydro-4-deoxy-D-glucarate(2−)
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xaee804c8> Close
Synonyms:	5-dehydro-4-Deoxy-D-glucaric acid(2−)
Chemical Formula:	C6H6O7
Weight:	Average: 190.1076 Monoisotopic: 190.011352546
InChI Key:	QUURPCHWPQNNGL-ZAFYKAAXSA-L
InChI:	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1
CAS number:	Not Available
IUPAC Name:	(2R,3S)-2,3-dihydroxy-5-oxohexanedioate
Traditional IUPAC Name:	5-dehydro-4-deoxy-D-glucarate
SMILES:	O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Keto acids and derivatives
Sub Class	Medium-chain keto acids and derivatives
Direct Parent	Medium-chain keto acids and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Monosaccharides Dicarboxylic acids and derivatives Beta-hydroxy ketones Alpha-keto acids and derivatives Secondary alcohols 1,2-diols Carboxylic acids Organic oxides Hydrocarbon derivatives Organic anions
Substituents	Medium-chain keto acid Beta-hydroxy acid Alpha-keto acid Beta-hydroxy ketone Dicarboxylic acid or derivatives Hydroxy acid Monosaccharide Ketone 1,2-diol Secondary alcohol Carboxylic acid Carboxylic acid derivative Organic oxide Carbonyl group Alcohol Organic oxygen compound Organooxygen compound Hydrocarbon derivative Organic anion Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	dicarboxylic acid dianion (CHEBI:42819 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 262 g/L ALOGPS logP -1.4 ALOGPS logP -1.5 ChemAxon logS 0.06 ALOGPS pKa (Strongest Acidic) 2.5 ChemAxon pKa (Strongest Basic) -3.3 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 137.79 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 57.86 m³·mol⁻¹ ChemAxon Polarizability 14.69 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:	Galactaric acid > Water + 5-dehydro-4-deoxy-D-glucarate(2−) D-Glucaric acid + Glucaric acid > Water + 5-dehydro-4-deoxy-D-glucarate(2−) D-glucarate > 5-dehydro-4-deoxy-D-glucarate(2−) + Water 5-dehydro-4-deoxy-D-glucarate(2−) > Pyruvic acid + Tartronate semialdehyde
SMPDB Pathways:	superpathway of D-glucarate and D-galactarate degradation PW000795
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 splash10-0006-0900000000-eb4fe5223cf51dd4094c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01q9-1900000000-79bf49c224d5e40f3951 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0w30-6900000000-a75976e7ba79638e6530 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-1900000000-4da5d8113ae276ed3e8d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4r-6900000000-2c702a66d582544fe7cd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0fk9-9400000000-9da7889c1e3fbda232f0 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:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 42819 HMDB ID Not Available Pubchem Compound ID 5288442 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

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