1.0 2020-05-06 19:45:19 UTC 2020-05-07 14:45:34 UTC BMDB0109748 Palatinitol D-Glucitol, 6-O-alpha-D-glucopyranosyl-, mixt. with 1-O-alpha-D-glucopyranosyl-D-mannitol D-Glucitol, 6-O-alpha-D-glucopyranosyl-, mixture with 1-O-alpha-D-glucopyranosyl-D-mannitol BAY I 3930 C12H24O11 344.3124 344.13186161 (3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol isomalt OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 SERLAGPUMNYUCK-BLEZHGCXSA-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 Fatty alcohols Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sugar alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sugar alcohol Aliphatic heteromonocyclic compounds logp -3.10 ALOGPS logs -0.04 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 12.06 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol ChemAxon average_mass 344.3124 ChemAxon mono_mass 344.13186161 ChemAxon smiles OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C12H24O11 ChemAxon inchi InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 ChemAxon inchikey SERLAGPUMNYUCK-BLEZHGCXSA-N ChemAxon polar_surface_area 200.53 ChemAxon refractivity 70.82 ChemAxon polarizability 32.2 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 2168 Specdb::MsMs 86304 Specdb::MsMs 86305 Specdb::MsMs 86306 Specdb::MsMs 148572 Specdb::MsMs 148573 Specdb::MsMs 148574 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 3034828 Isomalt