1.0 2020-05-06 19:45:23 UTC 2020-05-07 14:45:35 UTC BMDB0109749 Phenyl beta-D-glucopyranoside Phenylglucoside Phenyl b-D-glucopyranoside Phenyl β-D-glucopyranoside Phenyl-beta-glucoside Phenylglucoside, (alpha-(D))-isomer Phenylglucoside, (alpha-(L))-isomer C12H16O6 256.254 256.094688235 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol phenyl β-D-glucoside 1464-44-4 OC[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 NEZJDVYDSZTRFS-RMPHRYRLSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides Acetals Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Aromatic heteromonocyclic compounds beta-D-glucoside logp -0.64 ALOGPS logs -0.73 ALOGPS logp -0.6 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol ChemAxon average_mass 256.254 ChemAxon mono_mass 256.094688235 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C12H16O6 ChemAxon inchi InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 ChemAxon inchikey NEZJDVYDSZTRFS-RMPHRYRLSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 60.18 ChemAxon polarizability 24.99 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 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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 58590 65080 C11611