1.0 2020-05-06 19:44:41 UTC 2020-05-07 14:45:27 UTC BMDB0109737 Leucrose C12H22O11 342.297 342.116211528 1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one 1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one OCC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(=O)CO InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5?,6-,7?,8?,9-,10+,11-,12+/m1/s1 DXALOGXSFLZLLN-MPKSDVQCSA-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 Acyloins Alkyl glycosides Alpha-hydroxy ketones Beta-hydroxy ketones Disaccharides Fatty alcohols Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Acyloin Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxy ketone Beta-hydroxy ketone Carbonyl group Disaccharide Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds logp -2.78 ALOGPS logs -0.11 ALOGPS logp -5 ChemAxon pka_strongest_acidic 11.9 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one ChemAxon average_mass 342.297 ChemAxon mono_mass 342.116211528 ChemAxon smiles OCC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(=O)CO ChemAxon formula C12H22O11 ChemAxon inchi InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5?,6-,7?,8?,9-,10+,11-,12+/m1/s1 ChemAxon inchikey DXALOGXSFLZLLN-MPKSDVQCSA-N ChemAxon polar_surface_area 197.37 ChemAxon refractivity 69.98 ChemAxon polarizability 31.46 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 8 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 Liver 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