2.0 2012-05-31 14:27:38 -0600 2015-06-03 17:19:19 -0600 ECMDB20103 M2MDB000951 5-Dehydro-4-deoxy-D-glucuronate 5-dehydro-4-deoxy-D-glucuronate is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate (4S,5R)-4,5-Dihydroxy-2,6-dioxohexanoic acid 4,5-dihydroxy-2,6-dioxo-hexanoate 4,5-Dihydroxy-2,6-dioxo-hexanoic acid 4-Deoxy-5-ketouronate 4-deoxy-5-ketouronic acid 4-Deoxy-L-threo-5-hexosulose uronate 4-Deoxy-L-threo-5-hexosulose uronic acid 5-Dehydro-4-deoxy-D-glucuronic acid 5-keto-4-deoxyuronate 5-keto-4-Deoxyuronic acid DKI C6H8O6 176.1241 176.032087988 (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoic acid (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoic acid [H][C@](O)(CC(=O)C(O)=O)[C@@]([H])(O)C=O InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1 IMUGYKFHMJLTOU-UCORVYFPSA-N Cytoplasm Periplasm logp -0.83 ALOGPS logs -0.47 ALOGPS solubility 5.95e+01 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 2.74 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoic acid ChemAxon average_mass 176.1241 ChemAxon mono_mass 176.032087988 ChemAxon smiles [H][C@](O)(CC(=O)C(O)=O)[C@@]([H])(O)C=O ChemAxon formula C6H8O6 ChemAxon inchi InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1 ChemAxon inchikey IMUGYKFHMJLTOU-UCORVYFPSA-N ChemAxon polar_surface_area 111.9 ChemAxon refractivity 35.26 ChemAxon polarizability 14.62 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Pentose and glucuronate interconversions ec00040 Collection of Reactions without pathways PW001891 Metabolic Specdb::CMs 1084004 Specdb::NmrOneD 253568 Specdb::NmrOneD 253569 Specdb::NmrOneD 253570 Specdb::NmrOneD 253571 Specdb::NmrOneD 253572 Specdb::NmrOneD 253573 Specdb::NmrOneD 253574 Specdb::NmrOneD 253575 Specdb::NmrOneD 253576 Specdb::NmrOneD 253577 Specdb::NmrOneD 253578 Specdb::NmrOneD 253579 Specdb::NmrOneD 253580 Specdb::NmrOneD 253581 Specdb::NmrOneD 253582 Specdb::NmrOneD 253583 Specdb::NmrOneD 253584 Specdb::NmrOneD 253585 Specdb::NmrOneD 253586 Specdb::NmrOneD 253587 Specdb::MsMs 29648 Specdb::MsMs 29649 Specdb::MsMs 29650 Specdb::MsMs 36206 Specdb::MsMs 36207 Specdb::MsMs 36208 440207 389194 C04053 17117 CPD-37 D54 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 4-deoxy-L-threo-5-hexosulose-uronate ketol-isomerase Q46938 KDUI_ECOLI kduI http://ecmdb.ca/proteins/Q46938.xml 5-Dehydro-4-deoxy-D-glucuronate <> (4S)-4,6-Dihydroxy-2,5-dioxohexanoate R04383 5-Dehydro-4-deoxy-D-glucuronate > (4S)-4,6-Dihydroxy-2,5-dioxohexanoate