1.0 2018-06-25 21:46:58 UTC 2020-06-04 20:29:37 UTC BMDB0062052 BMDB62052 Lactitol Lactitol belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Lactitol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 4-O-b-D-Galactopyranosyl-D-glucitol, 9ci e966 Emportal Floralac Importal Oponaf Portolac 4-O-beta-D-Galactopyranosyl-D-glucitol Neda lactiv importal C12H24O11 344.3124 344.13186161 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol maltitol OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 VQHSOMBJVWLPSR-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides Acetals Alkyl glycosides Disaccharides Fatty alcohols Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sugar alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sugar alcohol Aliphatic heteromonocyclic compounds a sugar alcohol Solid melting_point 95 - 98 °C water_solubility 667 mg/mL at 25 °C logp -3.18 ALOGPS logs 0.04 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol ChemAxon average_mass 344.3124 ChemAxon mono_mass 344.13186161 ChemAxon smiles OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO ChemAxon formula C12H24O11 ChemAxon inchi InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 ChemAxon inchikey VQHSOMBJVWLPSR-UHFFFAOYSA-N ChemAxon polar_surface_area 200.53 ChemAxon refractivity 70.82 ChemAxon polarizability 32.08 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 19694 Specdb::CMs 31873 Specdb::CMs 47040 Specdb::CMs 102193 Specdb::MsMs 309820 Specdb::MsMs 309821 Specdb::MsMs 309822 Specdb::MsMs 354352 Specdb::MsMs 354353 Specdb::MsMs 354354 Milk Milk from Friesuan Holstein cows (n=1035) Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Milk 585 - 2567 uM Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. 20338431 3871 Lactitol Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. 20338431