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Record Information
Version	2.0
Creation Date	2012-05-31 14:29:24 -0600
Update Date	2015-06-03 17:19:23 -0600
Secondary Accession Numbers	ECMDB20136
Identification
Name:	D-Altronate
Description	D-altronate is a member of the chemical class known as Sugar Acids and Derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa196a720> Close
Synonyms:	Altronate Altronic acid D-Altronate D-Altronic acid Gulonate Gulonic acid
Chemical Formula:	C6H12O7
Weight:	Average: 196.1553 Monoisotopic: 196.058302738
InChI Key:	RGHNJXZEOKUKBD-AIHAYLRMSA-N
InChI:	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1
CAS number:	Not Available
IUPAC Name:	(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Traditional IUPAC Name:	D-altronic acid
SMILES:	[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Hydroxy acids and derivatives
Sub Class	Medium-chain hydroxy acids and derivatives
Direct Parent	Medium-chain hydroxy acids and derivatives
Alternative Parents	Medium-chain fatty acids Hydroxy fatty acids Beta hydroxy acids and derivatives Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Polyols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Medium-chain hydroxy acid Medium-chain fatty acid Beta-hydroxy acid Hydroxy fatty acid Alpha-hydroxy acid Monosaccharide Fatty acyl Fatty acid Secondary alcohol Polyol Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Organooxygen compound Hydrocarbon derivative Organic oxide Carbonyl group Primary alcohol Alcohol Organic oxygen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	altronic acid (CHEBI:46644 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 159 g/L ALOGPS logP -2.6 ALOGPS logP -3.4 ChemAxon logS -0.09 ALOGPS pKa (Strongest Acidic) 3.39 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 138.45 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 38.27 m³·mol⁻¹ ChemAxon Polarizability 16.95 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:	D-Altronate + NAD <> Hydrogen ion + NADH + 5-Keto-D-gluconate + D-Tagaturonate D-Altronate <> 2-Keto-3-deoxy-D-gluconic acid + Water D-Altronate + NAD <> 5-Keto-D-gluconate + NADH + Hydrogen ion NAD + D-Altronate <> Hydrogen ion + NADH + D-tagaturonate D-Altronate > Water + 2-Keto-3-deoxy-D-gluconic acid D-Altronate + NAD > D-tagaturonate + NADH
SMPDB Pathways:	Not Available
KEGG Pathways:	Metabolic pathways eco01100 Pentose and glucuronate interconversions ec00040
EcoCyc Pathways:	D-galacturonate degradation I GALACTUROCAT-PWY
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_4_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004j-2900000000-2230427d193bbdea286d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03di-9500000000-d8d68bb3743d9921fc50 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0bvi-9100000000-ccfedd0f60a90274d462 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-05ic-9800000000-0ca5a02ddc6aa6467364 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-052r-9400000000-eb28555aa63542892ef6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9100000000-ccfaef492473a4ca17de 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 Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 17360 HMDB ID Not Available Pubchem Compound ID 439315 Kegg ID C00817 ChemSpider ID 388446 Wikipedia ID Not Available BioCyc ID D-ALTRONATE EcoCyc ID D-ALTRONATE

Enzymes