1.0 2016-09-30 22:40:06 UTC 2020-04-22 15:06:24 UTC BMDB0001030 BMDB01030 3'-Ketolactose 3'-dehydro-beta-D-Galactosyl-beta-D-glucopyranoside 3'-dehydro-beta-delta-Galactosyl-beta-delta-glucopyranoside 4-O-(beta-D-xylo-Hexopyranosyl-3-ulose)-D-glucopyranose 4-O-beta-D-xylo-Hexopyranos-3-ulos-1-yl-D-glucose C12H20O11 340.2806 340.100561482 (2R,3S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-one 3-ketolactose 15990-62-2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1 HKKHTABTHSUDBP-ILXILVFVSA-N belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Disaccharides Acetals Cyclic ketones Hemiacetals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Carbonyl group Cyclic ketone Disaccharide Hemiacetal Hydrocarbon derivative Ketone Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -2.46 ALOGPS logs 0.17 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 10.97 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R,3S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-one ChemAxon average_mass 340.2806 ChemAxon mono_mass 340.100561482 ChemAxon smiles OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O ChemAxon formula C12H20O11 ChemAxon inchi InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1 ChemAxon inchikey HKKHTABTHSUDBP-ILXILVFVSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 67.57 ChemAxon polarizability 30.87 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 23708 Specdb::CMs 37898 Specdb::CMs 134548 Specdb::CMs 142282 Specdb::CMs 148022 Specdb::CMs 148024 Specdb::CMs 148026 Specdb::CMs 148028 Specdb::CMs 148030 Specdb::CMs 148032 Specdb::CMs 148034 Specdb::CMs 279658 Specdb::MsMs 318553 Specdb::MsMs 318554 Specdb::MsMs 318555 Specdb::MsMs 365356 Specdb::MsMs 365357 Specdb::MsMs 365358 Specdb::MsMs 2418121 Specdb::MsMs 2418122 Specdb::MsMs 2418123 Specdb::MsMs 2548456 Specdb::MsMs 2548457 Specdb::MsMs 2548458 Specdb::NmrOneD 146130 Specdb::NmrOneD 146131 Specdb::NmrOneD 146132 Specdb::NmrOneD 146133 Specdb::NmrOneD 146134 Specdb::NmrOneD 146135 Specdb::NmrOneD 146136 Specdb::NmrOneD 146137 Specdb::NmrOneD 146138 Specdb::NmrOneD 146139 Specdb::NmrOneD 146140 Specdb::NmrOneD 146141 Specdb::NmrOneD 146142 Specdb::NmrOneD 146143 Specdb::NmrOneD 146144 Specdb::NmrOneD 146145 Specdb::NmrOneD 146146 Specdb::NmrOneD 146147 Specdb::NmrOneD 146148 Specdb::NmrOneD 146149 FDB022379 440659 389539 C05403