1.0 2016-09-30 23:19:25 UTC 2020-04-22 15:16:36 UTC BMDB0005971 BMDB05971 Diketogulonic acid (4R,5S)-2,3-Dioxo-4,5,6-trihydroxyhexanoic acid (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoic acid 2,3-Diketo-L-gulonate 2,3-Diketo-L-gulonic acid 2,3-Dioxo-2,3-dideoxy-L-gulonic acid 2,3-L-Diketogulonic acid Diketo-L-gulonic acid L-Threo-(2,3)-hexodiulosonsaeure L-Threo-2,3-hexodiurosonic acid Threo-2,3-hexodiulosonic acid (4R,5S)-2,3-Dioxo-4,5,6-trihydroxyhexanoate 2,3-Dioxo-2,3-dideoxy-L-gulonate 2,3-L-Diketogulonate Diketo-L-gulonate L-Threo-2,3-hexodiurosonate Threo-2,3-hexodiulosonate Diketogulonate 2,3-Diketogulonic acid 2,3-Dioxo-D-gulonate L-Threo-2,3-hexodiulosonic acid L-Threo-hexo-2,3-diulosonic acid Acid, 2,3-diketogulonic 2,3 Diketogulonic acid Diketo-gulonate 2,3-Diketogulonate C6H8O7 192.1235 192.02700261 (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid diketogulonic acid 3409-57-2 OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1 GJQWCDSAOUMKSE-STHAYSLISA-N belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives Acyloins Alpha-diketones Alpha-hydroxy ketones Alpha-keto acids and derivatives Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hexoses Hydrocarbon derivatives Medium-chain keto acids and derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Primary alcohols Secondary alcohols Acyloin Alcohol Aliphatic acyclic compound Alpha-diketone Alpha-hydroxy ketone Alpha-keto acid Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hexose monosaccharide Hydrocarbon derivative Keto acid Ketone Medium-chain keto acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Polyol Primary alcohol Secondary alcohol Sugar acid Aliphatic acyclic compounds Oxo fatty acids alpha-diketone carbohydrate acid dioxo monocarboxylic acid hydroxy monocarboxylic acid Solid logp -1.77 ALOGPS logs -0.51 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 2.38 ChemAxon pka_strongest_basic -3 ChemAxon iupac (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid ChemAxon average_mass 192.1235 ChemAxon mono_mass 192.02700261 ChemAxon smiles OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O ChemAxon formula C6H8O7 ChemAxon inchi InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1 ChemAxon inchikey GJQWCDSAOUMKSE-STHAYSLISA-N ChemAxon polar_surface_area 132.13 ChemAxon refractivity 37.04 ChemAxon polarizability 15.88 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2321 Specdb::MsIr 2322 Specdb::MsIr 2323 Specdb::CMs 10826 Specdb::CMs 38924 Specdb::CMs 134204 Specdb::CMs 141938 Specdb::NmrOneD 61372 Specdb::NmrOneD 61373 Specdb::NmrOneD 61374 Specdb::NmrOneD 61375 Specdb::NmrOneD 61376 Specdb::NmrOneD 61377 Specdb::NmrOneD 61378 Specdb::NmrOneD 61379 Specdb::NmrOneD 61380 Specdb::NmrOneD 61381 Specdb::NmrOneD 61382 Specdb::NmrOneD 61383 Specdb::NmrOneD 61384 Specdb::NmrOneD 61385 Specdb::NmrOneD 61386 Specdb::NmrOneD 61387 Specdb::NmrOneD 61388 Specdb::NmrOneD 61389 Specdb::NmrOneD 61390 Specdb::NmrOneD 61391 Specdb::MsMs 289840 Specdb::MsMs 289841 Specdb::MsMs 289842 Specdb::MsMs 329392 Specdb::MsMs 329393 Specdb::MsMs 329394 Specdb::MsMs 2827842 Specdb::MsMs 2827843 Specdb::MsMs 2827844 Specdb::MsMs 2850529 Specdb::MsMs 2850530 Specdb::MsMs 2850531 FDB112185 389343 440390 C04575 15622 CPD-334