2.0 2012-05-31 14:03:32 -0600 2015-06-03 15:54:40 -0600 ECMDB04050 M2MDB000583 2-Deoxygluconate 2-deoxygluconate is a hexose. It is a substrate for 2-deoxygluconate dehydrogenase (kduD or EC 1.1.1.125) and participates in the following reaction: 2-deoxy-D-gluconate + NAD+ = 3-dehydro-2-deoxy-D-gluconate + NADH + H+ 2-Deoxy-D-gluconate 2-Deoxy-D-gluconic acid 2-Deoxygluconate 2-Deoxygluconic acid De-O-gluconate De-O-gluconic acid C6H11O6 179.1479 179.055563084 3,4,5,6-tetrahydroxyhexanoate 3,4,5,6-tetrahydroxyhexanoate 3442-69-1 OCC(O)C(O)C(O)CC([O-])=O InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1 PALQXFMLVVWXFD-UHFFFAOYSA-M Cytoplasm Periplasm logp -2.01 ALOGPS logs 0.61 ALOGPS solubility 8.12e+02 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 3.99 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5,6-tetrahydroxyhexanoate ChemAxon average_mass 179.1479 ChemAxon mono_mass 179.055563084 ChemAxon smiles OCC(O)C(O)C(O)CC([O-])=O ChemAxon formula C6H11O6 ChemAxon inchi InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1 ChemAxon inchikey PALQXFMLVVWXFD-UHFFFAOYSA-M ChemAxon polar_surface_area 121.05 ChemAxon refractivity 47.77 ChemAxon polarizability 15.69 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Pentose and glucuronate interconversions ec00040 Collection of Reactions without pathways PW001891 Metabolic Specdb::NmrOneD 258628 Specdb::NmrOneD 258629 Specdb::NmrOneD 258630 Specdb::NmrOneD 258631 Specdb::NmrOneD 258632 Specdb::NmrOneD 258633 Specdb::NmrOneD 258634 Specdb::NmrOneD 258635 Specdb::NmrOneD 258636 Specdb::NmrOneD 258637 Specdb::NmrOneD 258638 Specdb::NmrOneD 258639 Specdb::NmrOneD 258640 Specdb::NmrOneD 258641 Specdb::NmrOneD 258642 Specdb::NmrOneD 258643 Specdb::NmrOneD 258644 Specdb::NmrOneD 258645 Specdb::NmrOneD 258646 Specdb::NmrOneD 258647 Specdb::MsMs 27593 Specdb::MsMs 27594 Specdb::MsMs 27595 Specdb::MsMs 34151 Specdb::MsMs 34152 Specdb::MsMs 34153 22134426 11178726 C02782 16138 DE-O-GLUCONATE 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. 21097882 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. 22080510 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. 17765195 2-dehydro-3-deoxy-D-gluconate 5-dehydrogenase P37769 KDUD_ECOLI kduD http://ecmdb.ca/proteins/P37769.xml NAD + 2-Deoxygluconate <> Hydrogen ion + NADH + 3-Dehydro-2-deoxy-D-gluconate KDUD-RXN 2-Deoxygluconate + NAD > 3-Dehydro-2-deoxy-D-gluconate + NADH + Hydrogen ion PW_R005869