1.0 2018-07-17 17:25:29 UTC 2020-04-22 15:51:53 UTC BMDB0062281 BMDB62281 Isopropyl beta-D-glucoside Isopropyl beta-D-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Isopropyl beta-D-glucoside exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Isopropyl b-D-glucoside Isopropyl β-D-glucoside Isopropyl beta-D-glucopyranoside C9H18O6 222.2356 222.110338308 2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 2-(hydroxymethyl)-6-isopropoxyoxane-3,4,5-triol 5391-17-3 CC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3 UOEFDXYUEPHESS-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds Acetals Hexoses Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds D-galactose Solid melting_point 129 - 131 °C logp -1.74 ALOGPS logs 0.27 ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol ChemAxon average_mass 222.2356 ChemAxon mono_mass 222.110338308 ChemAxon smiles CC(C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C9H18O6 ChemAxon inchi InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3 ChemAxon inchikey UOEFDXYUEPHESS-UHFFFAOYSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 49.84 ChemAxon polarizability 22.23 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 114638 Specdb::NmrOneD 114639 Specdb::NmrOneD 114640 Specdb::NmrOneD 114641 Specdb::NmrOneD 114642 Specdb::NmrOneD 114643 Specdb::NmrOneD 114644 Specdb::NmrOneD 114645 Specdb::NmrOneD 114646 Specdb::NmrOneD 114647 Specdb::NmrOneD 114648 Specdb::NmrOneD 114649 Specdb::NmrOneD 114650 Specdb::NmrOneD 114651 Specdb::NmrOneD 114652 Specdb::NmrOneD 114653 Specdb::NmrOneD 114654 Specdb::NmrOneD 114655 Specdb::NmrOneD 114656 Specdb::NmrOneD 114657 Specdb::MsMs 55932 Specdb::MsMs 55933 Specdb::MsMs 55934 Specdb::MsMs 111216 Specdb::MsMs 111217 Specdb::MsMs 111218 Specdb::MsMs 2353222 Specdb::MsMs 2353223 Specdb::MsMs 2353224 Specdb::MsMs 2585818 Specdb::MsMs 2585819 Specdb::MsMs 2585820 Specdb::CMs 25249 Specdb::CMs 42925 Specdb::CMs 137414 Specdb::CMs 145148 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB010666 10645543 15613266 C00030543 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601